(2S)-2-[(3-amino-2-methylpropanoyl)amino]-2-phenylacetic acid

C12H16N2O3 — CID 103871039

IUPAC(2S)-2-[(3-amino-2-methylpropanoyl)amino]-2-phenylacetic acid
SMILESCC(CN)C(=O)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C12H16N2O3/c1-8(7-13)11(15)14-10(12(16)17)9-5-3-2-4-6-9/h2-6,8,10H,7,13H2,1H3,(H,14,15)(H,16,17)/t8?,10-/m0/s1
InChIKeyUVOQLAWFBRCNGE-HTLJXXAVSA-N
MW236.27 g/mol
LogP0.52
Rot. Bonds5

About (2S)-2-[(3-amino-2-methylpropanoyl)amino]-2-phenylacetic acid

(2S)-2-[(3-amino-2-methylpropanoyl)amino]-2-phenylacetic acid (PubChem CID 103871039) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is (2S)-2-[(3-amino-2-methylpropanoyl)amino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-[(3-amino-2-methylpropanoyl)amino]-2-phenylacetic acid
PubChem CID103871039
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name(2S)-2-[(3-amino-2-methylpropanoyl)amino]-2-phenylacetic acid
SMILESCC(CN)C(=O)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C12H16N2O3/c1-8(7-13)11(15)14-10(12(16)17)9-5-3-2-4-6-9/h2-6,8,10H,7,13H2,1H3,(H,14,15)(H,16,17)/t8?,10-/m0/s1
InChIKeyUVOQLAWFBRCNGE-HTLJXXAVSA-N
XLogP0.52
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(3-amino-2-methylpropanoyl)amino]-2-phenylacetate
CID 62668946
(2R)-2-(2-methylpentanoylamino)-2-phenylacetic acid
CID 61144889
2-[[2-(aminomethyl)-3-methylbutanoyl]amino]-2-phenylacetic acid
CID 65227274
(2S)-2-(2-aminopropanoylamino)-2-phenylacetic acid
CID 103871003
(2R)-2-[(3-amino-2-methylpropanoyl)amino]-2-(2-chlorophenyl)acetic acid
CID 107315159
3-amino-N-[cyclopropyl(phenyl)methyl]-2-methylpropanamide
CID 62671204
2-[[(2S)-2-(deuterioamino)propanoyl]amino]-2-phenylacetic acid
CID 142690110
(2S)-2-[[(2R)-2-aminopentanoyl]amino]-2-phenylacetic acid
CID 113342407
(2S)-2-[[(2S)-2-aminopentanoyl]amino]-2-phenylacetic acid
CID 103871030
4-[[carboxy(phenyl)methyl]amino]-2,3-dimethyl-4-oxobutanoic acid
CID 103498245
3-amino-N-(2-ethyl-1-phenylbutyl)-2-methylpropanamide
CID 62669442
(2R)-2-[[4-(2-fluorophenyl)-2-methylbutanoyl]amino]-2-phenylacetic acid
CID 119367658

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-amino-2-methylpropanoyl)amino]-2-phenylacetic acid?
The IUPAC name of (2S)-2-[(3-amino-2-methylpropanoyl)amino]-2-phenylacetic acid (CID 103871039) is (2S)-2-[(3-amino-2-methylpropanoyl)amino]-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-[(3-amino-2-methylpropanoyl)amino]-2-phenylacetic acid?
The canonical SMILES for (2S)-2-[(3-amino-2-methylpropanoyl)amino]-2-phenylacetic acid is CC(CN)C(=O)N[C@H](C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-[(3-amino-2-methylpropanoyl)amino]-2-phenylacetic acid?
The InChIKey is UVOQLAWFBRCNGE-HTLJXXAVSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-8(7-13)11(15)14-10(12(16)17)9-5-3-2-4-6-9/h2-6,8,10H,7,13H2,1H3,(H,14,15)(H,16,17)/t8?,10-/m0/s1.
What are the key properties of (2S)-2-[(3-amino-2-methylpropanoyl)amino]-2-phenylacetic acid?
(2S)-2-[(3-amino-2-methylpropanoyl)amino]-2-phenylacetic acid has a molecular weight of 236.27 g/mol, XLogP of 0.52, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-amino-2-methylpropanoyl)amino]-2-phenylacetic acid is sourced from PubChem (CID 103871039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).