(2S)-2-[[(2R)-2-aminopentanoyl]amino]-2-phenylacetic acid

C13H18N2O3 — CID 113342407

IUPAC(2S)-2-[[(2R)-2-aminopentanoyl]amino]-2-phenylacetic acid
SMILESCCC[C@@H](N)C(=O)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C13H18N2O3/c1-2-6-10(14)12(16)15-11(13(17)18)9-7-4-3-5-8-9/h3-5,7-8,10-11H,2,6,14H2,1H3,(H,15,16)(H,17,18)/t10-,11+/m1/s1
InChIKeyWWBWFYSCBBTXAJ-MNOVXSKESA-N
MW250.30 g/mol
LogP1.06
Rot. Bonds6

About (2S)-2-[[(2R)-2-aminopentanoyl]amino]-2-phenylacetic acid

(2S)-2-[[(2R)-2-aminopentanoyl]amino]-2-phenylacetic acid (PubChem CID 113342407) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-aminopentanoyl]amino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-aminopentanoyl]amino]-2-phenylacetic acid
PubChem CID113342407
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name(2S)-2-[[(2R)-2-aminopentanoyl]amino]-2-phenylacetic acid
SMILESCCC[C@@H](N)C(=O)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C13H18N2O3/c1-2-6-10(14)12(16)15-11(13(17)18)9-7-4-3-5-8-9/h3-5,7-8,10-11H,2,6,14H2,1H3,(H,15,16)(H,17,18)/t10-,11+/m1/s1
InChIKeyWWBWFYSCBBTXAJ-MNOVXSKESA-N
XLogP1.06
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[(2S)-2-aminopentanoyl]amino]-2-phenylacetic acid
CID 103871030
methyl 2-(2-aminopentanoylamino)-2-phenylacetate
CID 62111189
(3S)-3-amino-4-[[carboxy(phenyl)methyl]amino]-4-oxobutanoic acid
CID 139799489
(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-phenylacetic acid
CID 104898570
(2R)-2-(2-methylpentanoylamino)-2-phenylacetic acid
CID 61144889
(2S)-2-[(2-amino-5-methoxypentanoyl)amino]-2-phenylacetic acid
CID 103871010
3-(2-aminopentanoylamino)-3-phenylpropanoic acid
CID 61156736
2-amino-N-(1,1-diphenylpropan-2-yl)pentanamide
CID 119285600
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-phenylacetic acid
CID 169433659
(2S)-2-(2-aminopropanoylamino)-2-phenylacetic acid
CID 103871003
(2S)-2-[(3-amino-2-methylpropanoyl)amino]-2-phenylacetic acid
CID 103871039
2-amino-N-[2-oxo-1-phenyl-2-(1H-pyrazol-5-ylamino)ethyl]pentanamide
CID 119878696

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-aminopentanoyl]amino]-2-phenylacetic acid?
The IUPAC name of (2S)-2-[[(2R)-2-aminopentanoyl]amino]-2-phenylacetic acid (CID 113342407) is (2S)-2-[[(2R)-2-aminopentanoyl]amino]-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-[[(2R)-2-aminopentanoyl]amino]-2-phenylacetic acid?
The canonical SMILES for (2S)-2-[[(2R)-2-aminopentanoyl]amino]-2-phenylacetic acid is CCC[C@@H](N)C(=O)N[C@H](C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-[[(2R)-2-aminopentanoyl]amino]-2-phenylacetic acid?
The InChIKey is WWBWFYSCBBTXAJ-MNOVXSKESA-N. The full InChI is InChI=1S/C13H18N2O3/c1-2-6-10(14)12(16)15-11(13(17)18)9-7-4-3-5-8-9/h3-5,7-8,10-11H,2,6,14H2,1H3,(H,15,16)(H,17,18)/t10-,11+/m1/s1.
What are the key properties of (2S)-2-[[(2R)-2-aminopentanoyl]amino]-2-phenylacetic acid?
(2S)-2-[[(2R)-2-aminopentanoyl]amino]-2-phenylacetic acid has a molecular weight of 250.30 g/mol, XLogP of 1.06, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-aminopentanoyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 113342407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).