(2S)-2-amino-4-[[(1S)-1-carboxy-2-phenylethyl]-formylamino]-4-oxobutanoic acid

C14H16N2O6 — CID 22839137

IUPAC(2S)-2-amino-4-[[(1S)-1-carboxy-2-phenylethyl]-formylamino]-4-oxobutanoic acid
SMILESN[C@@H](CC(=O)N(C=O)[C@@H](Cc1ccccc1)C(=O)O)C(=O)O
InChIInChI=1S/C14H16N2O6/c15-10(13(19)20)7-12(18)16(8-17)11(14(21)22)6-9-4-2-1-3-5-9/h1-5,8,10-11H,6-7,15H2,(H,19,20)(H,21,22)/t10-,11-/m0/s1
InChIKeyAQGGLWFHRWFLKF-QWRGUYRKSA-N
MW308.29 g/mol
LogP-0.53
Rot. Bonds8

About (2S)-2-amino-4-[[(1S)-1-carboxy-2-phenylethyl]-formylamino]-4-oxobutanoic acid

(2S)-2-amino-4-[[(1S)-1-carboxy-2-phenylethyl]-formylamino]-4-oxobutanoic acid (PubChem CID 22839137) has the molecular formula C14H16N2O6 and a molecular weight of 308.29 g/mol. Its IUPAC name is (2S)-2-amino-4-[[(1S)-1-carboxy-2-phenylethyl]-formylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[[(1S)-1-carboxy-2-phenylethyl]-formylamino]-4-oxobutanoic acid
PubChem CID22839137
Molecular FormulaC14H16N2O6
Molecular Weight308.29 g/mol
Exact Mass308.10
IUPAC Name(2S)-2-amino-4-[[(1S)-1-carboxy-2-phenylethyl]-formylamino]-4-oxobutanoic acid
SMILESN[C@@H](CC(=O)N(C=O)[C@@H](Cc1ccccc1)C(=O)O)C(=O)O
InChIInChI=1S/C14H16N2O6/c15-10(13(19)20)7-12(18)16(8-17)11(14(21)22)6-9-4-2-1-3-5-9/h1-5,8,10-11H,6-7,15H2,(H,19,20)(H,21,22)/t10-,11-/m0/s1
InChIKeyAQGGLWFHRWFLKF-QWRGUYRKSA-N
XLogP-0.53
TPSA138.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 5-0.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

CID 160513351
CID 160513351
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
(3S)-3-amino-4-[[(1S)-1-carboxy-2-phenylethyl]-methylamino]-4-oxobutanoic acid
CID 22807550
(2S)-2-amino-3-phenylpropanoic acid;azane
CID 163512949
2-amino-3-phenylpropanoic acid;azane
CID 174393642
2-(dihydroxyamino)-3-phenylpropanoic acid
CID 22141935
(2S)-2-amino-3-phenylpropanoic acid;niobium
CID 175055112
(2S)-2-amino-3-phenylpropanoic acid;λ2-stannane
CID 175107963
(2S)-2-amino-3-phenylpropanoic acid;astatane
CID 174857071
(2S)-2-amino-3-phenylpropanoic acid;2-chloroacetaldehyde
CID 87600839
sodium;(2R)-2-amino-3-phenylpropanoic acid;chloride
CID 174870632
CID 70476310
CID 70476310

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[[(1S)-1-carboxy-2-phenylethyl]-formylamino]-4-oxobutanoic acid?
The IUPAC name of (2S)-2-amino-4-[[(1S)-1-carboxy-2-phenylethyl]-formylamino]-4-oxobutanoic acid (CID 22839137) is (2S)-2-amino-4-[[(1S)-1-carboxy-2-phenylethyl]-formylamino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[[(1S)-1-carboxy-2-phenylethyl]-formylamino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-amino-4-[[(1S)-1-carboxy-2-phenylethyl]-formylamino]-4-oxobutanoic acid is N[C@@H](CC(=O)N(C=O)[C@@H](Cc1ccccc1)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-[[(1S)-1-carboxy-2-phenylethyl]-formylamino]-4-oxobutanoic acid?
The InChIKey is AQGGLWFHRWFLKF-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H16N2O6/c15-10(13(19)20)7-12(18)16(8-17)11(14(21)22)6-9-4-2-1-3-5-9/h1-5,8,10-11H,6-7,15H2,(H,19,20)(H,21,22)/t10-,11-/m0/s1.
What are the key properties of (2S)-2-amino-4-[[(1S)-1-carboxy-2-phenylethyl]-formylamino]-4-oxobutanoic acid?
(2S)-2-amino-4-[[(1S)-1-carboxy-2-phenylethyl]-formylamino]-4-oxobutanoic acid has a molecular weight of 308.29 g/mol, XLogP of -0.53, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[[(1S)-1-carboxy-2-phenylethyl]-formylamino]-4-oxobutanoic acid is sourced from PubChem (CID 22839137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).