(2S)-2-[[(2R)-2-[formyl(hydroxy)amino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid

C19H20N2O5 — CID 165152539

IUPAC(2S)-2-[[(2R)-2-[formyl(hydroxy)amino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)N(O)C=O)C(=O)O
InChIInChI=1S/C19H20N2O5/c1-13(19(24)25)20-18(23)17(21(26)12-22)11-14-7-9-16(10-8-14)15-5-3-2-4-6-15/h2-10,12-13,17,26H,11H2,1H3,(H,20,23)(H,24,25)/t13-,17+/m0/s1
InChIKeyOWCXFGLVPKUKNP-SUMWQHHRSA-N
MW356.38 g/mol
LogP1.70
Rot. Bonds8

About (2S)-2-[[(2R)-2-[formyl(hydroxy)amino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid

(2S)-2-[[(2R)-2-[formyl(hydroxy)amino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid (PubChem CID 165152539) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[formyl(hydroxy)amino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-[formyl(hydroxy)amino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid
PubChem CID165152539
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Name(2S)-2-[[(2R)-2-[formyl(hydroxy)amino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)N(O)C=O)C(=O)O
InChIInChI=1S/C19H20N2O5/c1-13(19(24)25)20-18(23)17(21(26)12-22)11-14-7-9-16(10-8-14)15-5-3-2-4-6-15/h2-10,12-13,17,26H,11H2,1H3,(H,20,23)(H,24,25)/t13-,17+/m0/s1
InChIKeyOWCXFGLVPKUKNP-SUMWQHHRSA-N
XLogP1.70
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[formyl(hydroxy)amino]-4-phenylbutanoyl]amino]propanoic acid
CID 88710430
2-(2-methylpropanoylamino)-3-(4-phenylphenyl)propanoic acid
CID 46842238
2-amino-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]-3-(4-phenylphenyl)propanamide
CID 135306568
2-[[2-[[3-methyl-2-[(4-phenylbenzoyl)amino]butanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 123991972
2-[2-[(2-amino-3-phenylpropanoyl)amino]propanoylamino]propanoic acid
CID 18223062
(2S)-2-[[(2S)-2-(methylamino)-3-(4-phenylphenyl)propanoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 175824879
(2S)-2-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 25033280
3-methyl-2-[(4-phenylphenyl)methyl]butanoic acid
CID 116930683
2-[[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 18239985
CID 160513351
CID 160513351
2-[[2-[[2-[[2-[[3-hydroxy-4-(4-methylanilino)-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 91425752
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 71379764

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-[formyl(hydroxy)amino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2R)-2-[formyl(hydroxy)amino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid (CID 165152539) is (2S)-2-[[(2R)-2-[formyl(hydroxy)amino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-2-[formyl(hydroxy)amino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-2-[formyl(hydroxy)amino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid is C[C@H](NC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)N(O)C=O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2R)-2-[formyl(hydroxy)amino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid?
The InChIKey is OWCXFGLVPKUKNP-SUMWQHHRSA-N. The full InChI is InChI=1S/C19H20N2O5/c1-13(19(24)25)20-18(23)17(21(26)12-22)11-14-7-9-16(10-8-14)15-5-3-2-4-6-15/h2-10,12-13,17,26H,11H2,1H3,(H,20,23)(H,24,25)/t13-,17+/m0/s1.
What are the key properties of (2S)-2-[[(2R)-2-[formyl(hydroxy)amino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid?
(2S)-2-[[(2R)-2-[formyl(hydroxy)amino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid has a molecular weight of 356.38 g/mol, XLogP of 1.70, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-[formyl(hydroxy)amino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid is sourced from PubChem (CID 165152539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).