(2S)-2-(2-phenoxypropanoylamino)pentanedioic acid

C14H17NO6 — CID 61152729

IUPAC(2S)-2-(2-phenoxypropanoylamino)pentanedioic acid
SMILESCC(Oc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C14H17NO6/c1-9(21-10-5-3-2-4-6-10)13(18)15-11(14(19)20)7-8-12(16)17/h2-6,9,11H,7-8H2,1H3,(H,15,18)(H,16,17)(H,19,20)/t9?,11-/m0/s1
InChIKeyGNUPADPIEQQLFM-UMJHXOGRSA-N
MW295.29 g/mol
LogP0.89
Rot. Bonds8

About (2S)-2-(2-phenoxypropanoylamino)pentanedioic acid

(2S)-2-(2-phenoxypropanoylamino)pentanedioic acid (PubChem CID 61152729) has the molecular formula C14H17NO6 and a molecular weight of 295.29 g/mol. Its IUPAC name is (2S)-2-(2-phenoxypropanoylamino)pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-(2-phenoxypropanoylamino)pentanedioic acid
PubChem CID61152729
Molecular FormulaC14H17NO6
Molecular Weight295.29 g/mol
Exact Mass295.11
IUPAC Name(2S)-2-(2-phenoxypropanoylamino)pentanedioic acid
SMILESCC(Oc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C14H17NO6/c1-9(21-10-5-3-2-4-6-10)13(18)15-11(14(19)20)7-8-12(16)17/h2-6,9,11H,7-8H2,1H3,(H,15,18)(H,16,17)(H,19,20)/t9?,11-/m0/s1
InChIKeyGNUPADPIEQQLFM-UMJHXOGRSA-N
XLogP0.89
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-(2-phenoxypropanoylamino)pentanedioic 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

3-methylsulfanyl-2-(2-phenoxypropanoylamino)propanoic acid
CID 110189852
4-methylsulfanyl-2-(2-phenoxypropanoylamino)butanoic acid
CID 43091787
3-(2-phenoxypropanoylamino)propanoic acid
CID 43092387
2-(2-phenoxypropanoylamino)propanoic acid
CID 43092023
2-[2-(4-methylphenoxy)propanoylamino]pentanoic acid
CID 43630623
(2R)-2-[2-(4-chlorophenoxy)propanoylamino]-4-hydroxybutanoic acid
CID 107823311
4-[2-(4-methoxyphenoxy)propanoylamino]-4-phenylbutanoic acid
CID 119201282
(2R)-2-phenoxy-N-[(2S)-4-phenylbutan-2-yl]propanamide
CID 807864
N-ethyl-2-phenoxypropanamide
CID 4282518
(2R)-2-[(2-acetamido-3-phenylpropanoyl)amino]pentanedioic acid
CID 173435460
(2R)-2-phenoxy-N-[2-[[(2R)-2-phenoxypropanoyl]amino]ethyl]propanamide
CID 7039405
2-[2-(4-methylphenoxy)propanoylamino]butanoic acid
CID 43387334

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-phenoxypropanoylamino)pentanedioic acid?
The IUPAC name of (2S)-2-(2-phenoxypropanoylamino)pentanedioic acid (CID 61152729) is (2S)-2-(2-phenoxypropanoylamino)pentanedioic acid.
What is the SMILES notation for (2S)-2-(2-phenoxypropanoylamino)pentanedioic acid?
The canonical SMILES for (2S)-2-(2-phenoxypropanoylamino)pentanedioic acid is CC(Oc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-(2-phenoxypropanoylamino)pentanedioic acid?
The InChIKey is GNUPADPIEQQLFM-UMJHXOGRSA-N. The full InChI is InChI=1S/C14H17NO6/c1-9(21-10-5-3-2-4-6-10)13(18)15-11(14(19)20)7-8-12(16)17/h2-6,9,11H,7-8H2,1H3,(H,15,18)(H,16,17)(H,19,20)/t9?,11-/m0/s1.
What are the key properties of (2S)-2-(2-phenoxypropanoylamino)pentanedioic acid?
(2S)-2-(2-phenoxypropanoylamino)pentanedioic acid has a molecular weight of 295.29 g/mol, XLogP of 0.89, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-phenoxypropanoylamino)pentanedioic acid is sourced from PubChem (CID 61152729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).