(2S)-2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoylamino]-2-phenylacetic acid

C14H18N2O5S — CID 119372514

IUPAC(2S)-2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoylamino]-2-phenylacetic acid
SMILESO=C(CCN1CCCS1(=O)=O)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C14H18N2O5S/c17-12(7-9-16-8-4-10-22(16,20)21)15-13(14(18)19)11-5-2-1-3-6-11/h1-3,5-6,13H,4,7-10H2,(H,15,17)(H,18,19)/t13-/m0/s1
InChIKeyNGPDMPIGRHOQNV-ZDUSSCGKSA-N
MW326.37 g/mol
LogP0.35
Rot. Bonds6

About (2S)-2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoylamino]-2-phenylacetic acid

(2S)-2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoylamino]-2-phenylacetic acid (PubChem CID 119372514) has the molecular formula C14H18N2O5S and a molecular weight of 326.37 g/mol. Its IUPAC name is (2S)-2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoylamino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoylamino]-2-phenylacetic acid
PubChem CID119372514
Molecular FormulaC14H18N2O5S
Molecular Weight326.37 g/mol
Exact Mass326.09
IUPAC Name(2S)-2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoylamino]-2-phenylacetic acid
SMILESO=C(CCN1CCCS1(=O)=O)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C14H18N2O5S/c17-12(7-9-16-8-4-10-22(16,20)21)15-13(14(18)19)11-5-2-1-3-6-11/h1-3,5-6,13H,4,7-10H2,(H,15,17)(H,18,19)/t13-/m0/s1
InChIKeyNGPDMPIGRHOQNV-ZDUSSCGKSA-N
XLogP0.35
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoylamino]-2-phenylacetic 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-(1,1-dioxothiazinan-2-yl)-N-phenylpropanamide
CID 110687886
2-[3-(3-methylpiperidin-1-yl)propanoylamino]-2-phenylacetic acid
CID 53215856
2-(3-aminopropanoylamino)-2-phenylacetic acid
CID 61159354
(2R)-2-[[5-oxo-5-(propan-2-ylamino)pentanoyl]amino]-2-phenylacetic acid
CID 119367976
N-butan-2-yl-3-(1,1-dioxothiazinan-2-yl)propanamide
CID 110687817
N-[1-(4-cyclohexylphenyl)-2-methylpropyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanamide
CID 112838175
2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoylamino]-2-(oxan-3-yl)acetic acid
CID 120548156
2-(3-methylsulfanylpropanoylamino)-2-phenylacetic acid
CID 43183450
(2S)-2-(hexanoylamino)-2-phenylacetic acid
CID 28880777
(2S)-2-[(4-methoxy-4-oxobutanoyl)amino]-2-phenylacetic acid
CID 108808775
(2S)-2-(3-methoxypropanoylamino)-2-phenylacetic acid
CID 93310108
(2R)-2-phenyl-2-[(2-phenylacetyl)amino]acetic acid
CID 3049856

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoylamino]-2-phenylacetic acid?
The IUPAC name of (2S)-2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoylamino]-2-phenylacetic acid (CID 119372514) is (2S)-2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoylamino]-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoylamino]-2-phenylacetic acid?
The canonical SMILES for (2S)-2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoylamino]-2-phenylacetic acid is O=C(CCN1CCCS1(=O)=O)N[C@H](C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoylamino]-2-phenylacetic acid?
The InChIKey is NGPDMPIGRHOQNV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H18N2O5S/c17-12(7-9-16-8-4-10-22(16,20)21)15-13(14(18)19)11-5-2-1-3-6-11/h1-3,5-6,13H,4,7-10H2,(H,15,17)(H,18,19)/t13-/m0/s1.
What are the key properties of (2S)-2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoylamino]-2-phenylacetic acid?
(2S)-2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoylamino]-2-phenylacetic acid has a molecular weight of 326.37 g/mol, XLogP of 0.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoylamino]-2-phenylacetic acid is sourced from PubChem (CID 119372514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).