2-[[[(2S,3S)-2-amino-3-methylpentanoyl]amino]methyl]butanoic acid

C11H22N2O3 — CID 65224036

IUPAC2-[[[(2S,3S)-2-amino-3-methylpentanoyl]amino]methyl]butanoic acid
SMILESCCC(CNC(=O)[C@@H](N)[C@@H](C)CC)C(=O)O
InChIInChI=1S/C11H22N2O3/c1-4-7(3)9(12)10(14)13-6-8(5-2)11(15)16/h7-9H,4-6,12H2,1-3H3,(H,13,14)(H,15,16)/t7-,8?,9-/m0/s1
InChIKeyDBRCYMFIJMCBIA-SMOXQLQSSA-N
MW230.31 g/mol
LogP0.59
Rot. Bonds7

About 2-[[[(2S,3S)-2-amino-3-methylpentanoyl]amino]methyl]butanoic acid

2-[[[(2S,3S)-2-amino-3-methylpentanoyl]amino]methyl]butanoic acid (PubChem CID 65224036) has the molecular formula C11H22N2O3 and a molecular weight of 230.31 g/mol. Its IUPAC name is 2-[[[(2S,3S)-2-amino-3-methylpentanoyl]amino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[[(2S,3S)-2-amino-3-methylpentanoyl]amino]methyl]butanoic acid
PubChem CID65224036
Molecular FormulaC11H22N2O3
Molecular Weight230.31 g/mol
Exact Mass230.16
IUPAC Name2-[[[(2S,3S)-2-amino-3-methylpentanoyl]amino]methyl]butanoic acid
SMILESCCC(CNC(=O)[C@@H](N)[C@@H](C)CC)C(=O)O
InChIInChI=1S/C11H22N2O3/c1-4-7(3)9(12)10(14)13-6-8(5-2)11(15)16/h7-9H,4-6,12H2,1-3H3,(H,13,14)(H,15,16)/t7-,8?,9-/m0/s1
InChIKeyDBRCYMFIJMCBIA-SMOXQLQSSA-N
XLogP0.59
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[[[(2S,3S)-2-amino-3-methylpentanoyl]amino]methyl]butanoic acid with MolForge

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Related Compounds

2-[[[(2R)-2-aminopropanoyl]amino]methyl]butanoic acid
CID 65224335
3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-2-methylpropanoic acid
CID 62669365
(2S)-3-[[(2S)-2-amino-3-methylpentanoyl]amino]-2-hydroxypropanoic acid
CID 107835948
(2S,3S)-2-amino-N-[(2R)-2-hydroxypropyl]-3-methylpentanamide
CID 93083392
2-amino-3-methyl-N-(2-methylbutyl)pentanamide
CID 62693739
2-[(2-aminobutanoylamino)methyl]butanoic acid
CID 65224441
4-[(2-amino-3-methylpentanoyl)amino]-2-methylbutanoic acid
CID 80540178
2-amino-N-(2,2-difluoroethyl)-3-methylpentanamide
CID 81489680
(2S)-4-[(2-amino-3-methylpentanoyl)amino]-2-hydroxybutanoic acid
CID 107836409
(2S)-2-amino-N-ethyl-3-methylpentanamide
CID 61172974
(2S,3S)-2-amino-N-(2-hydroxy-3-methylbutyl)-3-methylpentanamide
CID 103950762
(2S)-2-amino-N-(3-ethyl-2-hydroxypentyl)-3-methylpentanamide
CID 103833109

Frequently Asked Questions

What is the IUPAC name of 2-[[[(2S,3S)-2-amino-3-methylpentanoyl]amino]methyl]butanoic acid?
The IUPAC name of 2-[[[(2S,3S)-2-amino-3-methylpentanoyl]amino]methyl]butanoic acid (CID 65224036) is 2-[[[(2S,3S)-2-amino-3-methylpentanoyl]amino]methyl]butanoic acid.
What is the SMILES notation for 2-[[[(2S,3S)-2-amino-3-methylpentanoyl]amino]methyl]butanoic acid?
The canonical SMILES for 2-[[[(2S,3S)-2-amino-3-methylpentanoyl]amino]methyl]butanoic acid is CCC(CNC(=O)[C@@H](N)[C@@H](C)CC)C(=O)O.
What is the InChIKey of 2-[[[(2S,3S)-2-amino-3-methylpentanoyl]amino]methyl]butanoic acid?
The InChIKey is DBRCYMFIJMCBIA-SMOXQLQSSA-N. The full InChI is InChI=1S/C11H22N2O3/c1-4-7(3)9(12)10(14)13-6-8(5-2)11(15)16/h7-9H,4-6,12H2,1-3H3,(H,13,14)(H,15,16)/t7-,8?,9-/m0/s1.
What are the key properties of 2-[[[(2S,3S)-2-amino-3-methylpentanoyl]amino]methyl]butanoic acid?
2-[[[(2S,3S)-2-amino-3-methylpentanoyl]amino]methyl]butanoic acid has a molecular weight of 230.31 g/mol, XLogP of 0.59, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(2S,3S)-2-amino-3-methylpentanoyl]amino]methyl]butanoic acid is sourced from PubChem (CID 65224036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).