methyl (2S)-2-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]-3-phenylpropanoate

C15H18N2O4S — CID 18092973

IUPACmethyl (2S)-2-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)CN1CCSC1=O
InChIInChI=1S/C15H18N2O4S/c1-21-14(19)12(9-11-5-3-2-4-6-11)16-13(18)10-17-7-8-22-15(17)20/h2-6,12H,7-10H2,1H3,(H,16,18)/t12-/m0/s1
InChIKeyYBAPNSQJVRKYLV-LBPRGKRZSA-N
MW322.39 g/mol
LogP1.06
Rot. Bonds6

About methyl (2S)-2-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]-3-phenylpropanoate (PubChem CID 18092973) has the molecular formula C15H18N2O4S and a molecular weight of 322.39 g/mol. Its IUPAC name is methyl (2S)-2-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]-3-phenylpropanoate
PubChem CID18092973
Molecular FormulaC15H18N2O4S
Molecular Weight322.39 g/mol
Exact Mass322.10
IUPAC Namemethyl (2S)-2-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)CN1CCSC1=O
InChIInChI=1S/C15H18N2O4S/c1-21-14(19)12(9-11-5-3-2-4-6-11)16-13(18)10-17-7-8-22-15(17)20/h2-6,12H,7-10H2,1H3,(H,16,18)/t12-/m0/s1
InChIKeyYBAPNSQJVRKYLV-LBPRGKRZSA-N
XLogP1.06
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]-3-phenylpropanoate 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

methyl (2R)-2-[[2-(4-acetylpiperazin-1-yl)acetyl]amino]-3-phenylpropanoate
CID 9276582
(2S)-4-methyl-2-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]pentanoic acid
CID 119361545
methyl 2-[[2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]acetyl]amino]-3-phenylpropanoate
CID 42923933
(2R)-2-[[2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetyl]amino]-3-phenylpropanoic acid
CID 119367288
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-phenylpropanoate
CID 40744068
methyl (2S)-2-(3-methoxypropanoylamino)-3-phenylpropanoate
CID 146266901
methyl (2S)-3-phenyl-2-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]propanoate
CID 8620452
(2R)-2-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]-3-phenylpropanoic acid
CID 103804375
(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamothioic S-acid
CID 89345339
methyl (2R)-2-(4-hydroxybutanoylamino)-3-phenylpropanoate
CID 170714633
6-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-6-oxohexanoic acid
CID 163407486
3-amino-5-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-5-oxopentanoic acid
CID 6850716

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]-3-phenylpropanoate (CID 18092973) is methyl (2S)-2-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)CN1CCSC1=O.
What is the InChIKey of methyl (2S)-2-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]-3-phenylpropanoate?
The InChIKey is YBAPNSQJVRKYLV-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H18N2O4S/c1-21-14(19)12(9-11-5-3-2-4-6-11)16-13(18)10-17-7-8-22-15(17)20/h2-6,12H,7-10H2,1H3,(H,16,18)/t12-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]-3-phenylpropanoate has a molecular weight of 322.39 g/mol, XLogP of 1.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18092973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).