(2S)-2-[[2-benzyl-3-[formyl(hydroxy)amino]propanoyl]amino]-3-phenylpropanoic acid

C20H22N2O5 — CID 54496020

IUPAC(2S)-2-[[2-benzyl-3-[formyl(hydroxy)amino]propanoyl]amino]-3-phenylpropanoic acid
SMILESO=CN(O)CC(Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H22N2O5/c23-14-22(27)13-17(11-15-7-3-1-4-8-15)19(24)21-18(20(25)26)12-16-9-5-2-6-10-16/h1-10,14,17-18,27H,11-13H2,(H,21,24)(H,25,26)/t17?,18-/m0/s1
InChIKeyXZEDLACBSIXUKF-ZVAWYAOSSA-N
MW370.40 g/mol
LogP1.50
Rot. Bonds10

About (2S)-2-[[2-benzyl-3-[formyl(hydroxy)amino]propanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[2-benzyl-3-[formyl(hydroxy)amino]propanoyl]amino]-3-phenylpropanoic acid (PubChem CID 54496020) has the molecular formula C20H22N2O5 and a molecular weight of 370.40 g/mol. Its IUPAC name is (2S)-2-[[2-benzyl-3-[formyl(hydroxy)amino]propanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-benzyl-3-[formyl(hydroxy)amino]propanoyl]amino]-3-phenylpropanoic acid
PubChem CID54496020
Molecular FormulaC20H22N2O5
Molecular Weight370.40 g/mol
Exact Mass370.15
IUPAC Name(2S)-2-[[2-benzyl-3-[formyl(hydroxy)amino]propanoyl]amino]-3-phenylpropanoic acid
SMILESO=CN(O)CC(Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H22N2O5/c23-14-22(27)13-17(11-15-7-3-1-4-8-15)19(24)21-18(20(25)26)12-16-9-5-2-6-10-16/h1-10,14,17-18,27H,11-13H2,(H,21,24)(H,25,26)/t17?,18-/m0/s1
InChIKeyXZEDLACBSIXUKF-ZVAWYAOSSA-N
XLogP1.50
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 51.50
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

(2S)-2-benzyl-3-[[(2R)-2-benzyl-3-[formyl(hydroxy)amino]propanoyl]amino]propanoic acid
CID 165152538
2-benzyl-3-[formyl(hydroxy)amino]propanamide
CID 87592529
2-[[2-benzyl-3-[formyl(hydroxy)amino]propanoyl]amino]-3,3-dimethylhexanoic acid
CID 22673435
(2S)-3-phenyl-2-(2-propylpentanoylamino)propanoic acid
CID 82984626
2-(2-methylpropanoylamino)-3-phenylpropanoic acid
CID 11118012
3-[[(1R)-1-carboxy-2-phenylethyl]amino]-2-methyl-3-oxopropanoic acid
CID 122065103
(2R)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 27154395
(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 6426953
(2S)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 22869856
(2S)-2-(4-oxobutanoylamino)-3-phenylpropanoic acid
CID 58235472
(2S)-2-[[(E)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobut-2-enoyl]amino]-3-phenylpropanoic acid
CID 70442166
(2S)-2-[[(2R)-2-benzyl-5-cyano-4-oxopentanoyl]amino]-3-phenylpropanoic acid
CID 10045198

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-benzyl-3-[formyl(hydroxy)amino]propanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[2-benzyl-3-[formyl(hydroxy)amino]propanoyl]amino]-3-phenylpropanoic acid (CID 54496020) is (2S)-2-[[2-benzyl-3-[formyl(hydroxy)amino]propanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[2-benzyl-3-[formyl(hydroxy)amino]propanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[2-benzyl-3-[formyl(hydroxy)amino]propanoyl]amino]-3-phenylpropanoic acid is O=CN(O)CC(Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-benzyl-3-[formyl(hydroxy)amino]propanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is XZEDLACBSIXUKF-ZVAWYAOSSA-N. The full InChI is InChI=1S/C20H22N2O5/c23-14-22(27)13-17(11-15-7-3-1-4-8-15)19(24)21-18(20(25)26)12-16-9-5-2-6-10-16/h1-10,14,17-18,27H,11-13H2,(H,21,24)(H,25,26)/t17?,18-/m0/s1.
What are the key properties of (2S)-2-[[2-benzyl-3-[formyl(hydroxy)amino]propanoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[2-benzyl-3-[formyl(hydroxy)amino]propanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 370.40 g/mol, XLogP of 1.50, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-benzyl-3-[formyl(hydroxy)amino]propanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 54496020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).