(3S)-3-amino-4-[[carboxy(phenyl)methyl]amino]-4-oxobutanoic acid

C12H14N2O5 — CID 139799489

IUPAC(3S)-3-amino-4-[[carboxy(phenyl)methyl]amino]-4-oxobutanoic acid
SMILESN[C@@H](CC(=O)O)C(=O)NC(C(=O)O)c1ccccc1
InChIInChI=1S/C12H14N2O5/c13-8(6-9(15)16)11(17)14-10(12(18)19)7-4-2-1-3-5-7/h1-5,8,10H,6,13H2,(H,14,17)(H,15,16)(H,18,19)/t8-,10?/m0/s1
InChIKeyUKZZLYXCJLZNAP-PEHGTWAWSA-N
MW266.25 g/mol
LogP-0.27
Rot. Bonds6

About (3S)-3-amino-4-[[carboxy(phenyl)methyl]amino]-4-oxobutanoic acid

(3S)-3-amino-4-[[carboxy(phenyl)methyl]amino]-4-oxobutanoic acid (PubChem CID 139799489) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is (3S)-3-amino-4-[[carboxy(phenyl)methyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[[carboxy(phenyl)methyl]amino]-4-oxobutanoic acid
PubChem CID139799489
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name(3S)-3-amino-4-[[carboxy(phenyl)methyl]amino]-4-oxobutanoic acid
SMILESN[C@@H](CC(=O)O)C(=O)NC(C(=O)O)c1ccccc1
InChIInChI=1S/C12H14N2O5/c13-8(6-9(15)16)11(17)14-10(12(18)19)7-4-2-1-3-5-7/h1-5,8,10H,6,13H2,(H,14,17)(H,15,16)(H,18,19)/t8-,10?/m0/s1
InChIKeyUKZZLYXCJLZNAP-PEHGTWAWSA-N
XLogP-0.27
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 5-0.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[(2S)-2-aminopentanoyl]amino]-2-phenylacetic acid
CID 103871030
(2S)-2-[[(2R)-2-aminopentanoyl]amino]-2-phenylacetic acid
CID 113342407
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-phenylacetic acid
CID 169433659
(2S)-2-(2-aminopropanoylamino)-2-phenylacetic acid
CID 103871003
(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-phenylacetic acid
CID 104898570
3-amino-4-[(2-methyl-1-phenylpropyl)amino]-4-oxobutanoic acid
CID 64896854
(2S)-2-[(2-amino-5-methoxypentanoyl)amino]-2-phenylacetic acid
CID 103871010
(2S)-2-[(2-aminoacetyl)amino]-2-phenylacetic acid;hydrobromide
CID 70535754
2-(3-aminopropanoylamino)-2-phenylacetic acid
CID 61159354
(2S)-2-[(3-amino-2-methylpropanoyl)amino]-2-phenylacetic acid
CID 103871039
(3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-[[(1S)-1-phenylpropyl]amino]butan-2-yl]amino]butanoic acid
CID 10314896
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-2-phenylacetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
CID 59601455

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[[carboxy(phenyl)methyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[[carboxy(phenyl)methyl]amino]-4-oxobutanoic acid (CID 139799489) is (3S)-3-amino-4-[[carboxy(phenyl)methyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[[carboxy(phenyl)methyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[[carboxy(phenyl)methyl]amino]-4-oxobutanoic acid is N[C@@H](CC(=O)O)C(=O)NC(C(=O)O)c1ccccc1.
What is the InChIKey of (3S)-3-amino-4-[[carboxy(phenyl)methyl]amino]-4-oxobutanoic acid?
The InChIKey is UKZZLYXCJLZNAP-PEHGTWAWSA-N. The full InChI is InChI=1S/C12H14N2O5/c13-8(6-9(15)16)11(17)14-10(12(18)19)7-4-2-1-3-5-7/h1-5,8,10H,6,13H2,(H,14,17)(H,15,16)(H,18,19)/t8-,10?/m0/s1.
What are the key properties of (3S)-3-amino-4-[[carboxy(phenyl)methyl]amino]-4-oxobutanoic acid?
(3S)-3-amino-4-[[carboxy(phenyl)methyl]amino]-4-oxobutanoic acid has a molecular weight of 266.25 g/mol, XLogP of -0.27, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[[carboxy(phenyl)methyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 139799489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).