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34E : Summary

Code

34E

One-letter code

V

Molecule name

(3R)-4-[4-(2-methoxyethyl)piperazin-1-yl]-N-methyl-L-valine

Systematic names

ProgramVersionName
ACDLabs 12.01 (3R)-4-[4-(2-methoxyethyl)piperazin-1-yl]-N-methyl-L-valine
OpenEye OEToolkits 1.7.6 (2S,3R)-4-[4-(2-methoxyethyl)piperazin-1-yl]-3-methyl-2-(methylamino)butanoic acid

Formula

C13 H27 N3 O3

Formal charge

0

Molecular weight

273.372 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(NC)C(C)CN1CCN(CCOC)CC1
SMILES CACTVS 3.385 CN[CH]([CH](C)CN1CCN(CCOC)CC1)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 CC(CN1CCN(CC1)CCOC)C(C(=O)O)NC
Canonical SMILES CACTVS 3.385 CN[C@@H]([C@H](C)CN1CCN(CCOC)CC1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@H](CN1CCN(CC1)CCOC)[C@@H](C(=O)O)NC

IUPAC InChI

InChI=1S/C13H27N3O3/c1-11(12(14-2)13(17)18)10-16-6-4-15(5-7-16)8-9-19-3/h11-12,14H,4-10H2,1-3H3,(H,17,18)/t11-,12+/m1/s1

IUPAC InChI key

KSHUFKQZYPCTRB-NEPJUHHUSA-N
34E

wwPDB Information

Atom count

46 (19 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

VAL

Defined at

2014-06-16

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned