(2R)-2-[[(4S)-3-acetyl-1,3-thiazolidine-4-carbonyl]amino]-3-phenylpropanoic acid

C15H18N2O4S — CID 129407526

IUPAC(2R)-2-[[(4S)-3-acetyl-1,3-thiazolidine-4-carbonyl]amino]-3-phenylpropanoic acid
SMILESCC(=O)N1CSC[C@@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H18N2O4S/c1-10(18)17-9-22-8-13(17)14(19)16-12(15(20)21)7-11-5-3-2-4-6-11/h2-6,12-13H,7-9H2,1H3,(H,16,19)(H,20,21)/t12-,13-/m1/s1
InChIKeyMTNHVRVNPHORLA-CHWSQXEVSA-N
MW322.39 g/mol
LogP0.72
Rot. Bonds5

About (2R)-2-[[(4S)-3-acetyl-1,3-thiazolidine-4-carbonyl]amino]-3-phenylpropanoic acid

(2R)-2-[[(4S)-3-acetyl-1,3-thiazolidine-4-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 129407526) has the molecular formula C15H18N2O4S and a molecular weight of 322.39 g/mol. Its IUPAC name is (2R)-2-[[(4S)-3-acetyl-1,3-thiazolidine-4-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(4S)-3-acetyl-1,3-thiazolidine-4-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID129407526
Molecular FormulaC15H18N2O4S
Molecular Weight322.39 g/mol
Exact Mass322.10
IUPAC Name(2R)-2-[[(4S)-3-acetyl-1,3-thiazolidine-4-carbonyl]amino]-3-phenylpropanoic acid
SMILESCC(=O)N1CSC[C@@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H18N2O4S/c1-10(18)17-9-22-8-13(17)14(19)16-12(15(20)21)7-11-5-3-2-4-6-11/h2-6,12-13H,7-9H2,1H3,(H,16,19)(H,20,21)/t12-,13-/m1/s1
InChIKeyMTNHVRVNPHORLA-CHWSQXEVSA-N
XLogP0.72
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2S)-2-[[(4S)-3-acetyl-1,3-thiazolidine-4-carbonyl]amino]-3-methoxy-3-oxopropyl]benzoic acid
CID 70089773
(2S)-2-[[(2S)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 69040594
methyl 2-[(3-acetyl-1,3-thiazolidine-4-carbonyl)amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoate
CID 23440134
(3S)-4-[(4R)-4-[[(2S)-3,4-dioxo-1-phenyl-4-propan-2-yloxybutan-2-yl]carbamoyl]-1,3-thiazolidin-3-yl]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 12042277
(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 10403659
(2R)-2-[(3-methylthiomorpholine-4-carbonyl)amino]-3-phenylpropanoic acid
CID 104902432
(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 11902969
(2S)-1-acetyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 71372548
2-[[(2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 163053225
(4S)-3-acetyl-1,3-thiazolidine-4-carboxylic acid;(2S)-2-amino-3-(4-phenylmethoxycarbonylphenyl)propanoic acid
CID 159353588
(2S)-2-[[(2R)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 12043818
(2S)-2-[[(3R,9bR)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-3-phenylpropanoic acid
CID 7094166

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(4S)-3-acetyl-1,3-thiazolidine-4-carbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[[(4S)-3-acetyl-1,3-thiazolidine-4-carbonyl]amino]-3-phenylpropanoic acid (CID 129407526) is (2R)-2-[[(4S)-3-acetyl-1,3-thiazolidine-4-carbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[[(4S)-3-acetyl-1,3-thiazolidine-4-carbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[[(4S)-3-acetyl-1,3-thiazolidine-4-carbonyl]amino]-3-phenylpropanoic acid is CC(=O)N1CSC[C@@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-[[(4S)-3-acetyl-1,3-thiazolidine-4-carbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is MTNHVRVNPHORLA-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H18N2O4S/c1-10(18)17-9-22-8-13(17)14(19)16-12(15(20)21)7-11-5-3-2-4-6-11/h2-6,12-13H,7-9H2,1H3,(H,16,19)(H,20,21)/t12-,13-/m1/s1.
What are the key properties of (2R)-2-[[(4S)-3-acetyl-1,3-thiazolidine-4-carbonyl]amino]-3-phenylpropanoic acid?
(2R)-2-[[(4S)-3-acetyl-1,3-thiazolidine-4-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 322.39 g/mol, XLogP of 0.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(4S)-3-acetyl-1,3-thiazolidine-4-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 129407526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).