4-[[(1S)-1-carboxy-2-phenylethyl]carbamoylamino]-5-oxopentanoic acid

C15H18N2O6 — CID 89250867

IUPAC4-[[(1S)-1-carboxy-2-phenylethyl]carbamoylamino]-5-oxopentanoic acid
SMILESO=CC(CCC(=O)O)NC(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H18N2O6/c18-9-11(6-7-13(19)20)16-15(23)17-12(14(21)22)8-10-4-2-1-3-5-10/h1-5,9,11-12H,6-8H2,(H,19,20)(H,21,22)(H2,16,17,23)/t11?,12-/m0/s1
InChIKeyYUQJMWIYTNGIJB-KIYNQFGBSA-N
MW322.32 g/mol
LogP0.41
Rot. Bonds9

About 4-[[(1S)-1-carboxy-2-phenylethyl]carbamoylamino]-5-oxopentanoic acid

4-[[(1S)-1-carboxy-2-phenylethyl]carbamoylamino]-5-oxopentanoic acid (PubChem CID 89250867) has the molecular formula C15H18N2O6 and a molecular weight of 322.32 g/mol. Its IUPAC name is 4-[[(1S)-1-carboxy-2-phenylethyl]carbamoylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-[[(1S)-1-carboxy-2-phenylethyl]carbamoylamino]-5-oxopentanoic acid
PubChem CID89250867
Molecular FormulaC15H18N2O6
Molecular Weight322.32 g/mol
Exact Mass322.12
IUPAC Name4-[[(1S)-1-carboxy-2-phenylethyl]carbamoylamino]-5-oxopentanoic acid
SMILESO=CC(CCC(=O)O)NC(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H18N2O6/c18-9-11(6-7-13(19)20)16-15(23)17-12(14(21)22)8-10-4-2-1-3-5-10/h1-5,9,11-12H,6-8H2,(H,19,20)(H,21,22)(H2,16,17,23)/t11?,12-/m0/s1
InChIKeyYUQJMWIYTNGIJB-KIYNQFGBSA-N
XLogP0.41
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 50.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[(1S)-1-carboxy-2-phenylethyl]carbamoylamino]-5-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S)-4-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(2S)-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 123323060
[4-[(2S)-2-carboxy-2-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]ethyl]phenyl]azanide
CID 163850695
5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 18711702
6-[[8-[[(5S)-5-carboxy-5-[[(2S)-4-carboxy-1-oxobutan-2-yl]carbamoylamino]pentyl]amino]-8-oxooctanoyl]amino]-2-[[3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]hexanoic acid
CID 89029202
4-amino-5-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 18220387
(4S)-4-amino-5-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 67702873
(2R)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 27154395
(2S)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 22869856
(2R)-3-phenyl-2-(phenylcarbamoylamino)propanoic acid
CID 676399
(2S)-2-[[(1S)-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid
CID 126702193
(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

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-carboxy-2-phenylethyl]carbamoylamino]-5-oxopentanoic acid?
The IUPAC name of 4-[[(1S)-1-carboxy-2-phenylethyl]carbamoylamino]-5-oxopentanoic acid (CID 89250867) is 4-[[(1S)-1-carboxy-2-phenylethyl]carbamoylamino]-5-oxopentanoic acid.
What is the SMILES notation for 4-[[(1S)-1-carboxy-2-phenylethyl]carbamoylamino]-5-oxopentanoic acid?
The canonical SMILES for 4-[[(1S)-1-carboxy-2-phenylethyl]carbamoylamino]-5-oxopentanoic acid is O=CC(CCC(=O)O)NC(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of 4-[[(1S)-1-carboxy-2-phenylethyl]carbamoylamino]-5-oxopentanoic acid?
The InChIKey is YUQJMWIYTNGIJB-KIYNQFGBSA-N. The full InChI is InChI=1S/C15H18N2O6/c18-9-11(6-7-13(19)20)16-15(23)17-12(14(21)22)8-10-4-2-1-3-5-10/h1-5,9,11-12H,6-8H2,(H,19,20)(H,21,22)(H2,16,17,23)/t11?,12-/m0/s1.
What are the key properties of 4-[[(1S)-1-carboxy-2-phenylethyl]carbamoylamino]-5-oxopentanoic acid?
4-[[(1S)-1-carboxy-2-phenylethyl]carbamoylamino]-5-oxopentanoic acid has a molecular weight of 322.32 g/mol, XLogP of 0.41, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-carboxy-2-phenylethyl]carbamoylamino]-5-oxopentanoic acid is sourced from PubChem (CID 89250867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).