(2R)-2-[(2-methyl-2-phenylpropanoyl)amino]-3-(1,3-thiazol-2-ylsulfanyl)propanoic acid

C16H18N2O3S2 — CID 71290427

IUPAC(2R)-2-[(2-methyl-2-phenylpropanoyl)amino]-3-(1,3-thiazol-2-ylsulfanyl)propanoic acid
SMILESCC(C)(C(=O)N[C@@H](CSc1nccs1)C(=O)O)c1ccccc1
InChIInChI=1S/C16H18N2O3S2/c1-16(2,11-6-4-3-5-7-11)14(21)18-12(13(19)20)10-23-15-17-8-9-22-15/h3-9,12H,10H2,1-2H3,(H,18,21)(H,19,20)/t12-/m0/s1
InChIKeyXQOWEPRPSQMJMS-LBPRGKRZSA-N
MW350.47 g/mol
LogP2.78
Rot. Bonds7

About (2R)-2-[(2-methyl-2-phenylpropanoyl)amino]-3-(1,3-thiazol-2-ylsulfanyl)propanoic acid

(2R)-2-[(2-methyl-2-phenylpropanoyl)amino]-3-(1,3-thiazol-2-ylsulfanyl)propanoic acid (PubChem CID 71290427) has the molecular formula C16H18N2O3S2 and a molecular weight of 350.47 g/mol. Its IUPAC name is (2R)-2-[(2-methyl-2-phenylpropanoyl)amino]-3-(1,3-thiazol-2-ylsulfanyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2-methyl-2-phenylpropanoyl)amino]-3-(1,3-thiazol-2-ylsulfanyl)propanoic acid
PubChem CID71290427
Molecular FormulaC16H18N2O3S2
Molecular Weight350.47 g/mol
Exact Mass350.08
IUPAC Name(2R)-2-[(2-methyl-2-phenylpropanoyl)amino]-3-(1,3-thiazol-2-ylsulfanyl)propanoic acid
SMILESCC(C)(C(=O)N[C@@H](CSc1nccs1)C(=O)O)c1ccccc1
InChIInChI=1S/C16H18N2O3S2/c1-16(2,11-6-4-3-5-7-11)14(21)18-12(13(19)20)10-23-15-17-8-9-22-15/h3-9,12H,10H2,1-2H3,(H,18,21)(H,19,20)/t12-/m0/s1
InChIKeyXQOWEPRPSQMJMS-LBPRGKRZSA-N
XLogP2.78
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Related Compounds

3-methoxy-2-[(2-methyl-2-phenylpropanoyl)amino]propanoic acid
CID 81076781
methyl 2-amino-2-phenyl-4-(1,3-thiazol-2-ylsulfanyl)butanoate
CID 116694693
N,3,3-trimethyl-1-(1,3-thiazol-2-ylsulfanyl)butan-2-amine
CID 64626697
2-acetamido-3-pyridin-2-ylsulfanylpropanoic acid
CID 64582685
tert-butylbenzene;S-(1,3-thiazol-2-yl)thiohydroxylamine
CID 174963033
methyl 4-hydroxy-2-[(2-methyl-2-phenylpropanoyl)amino]butanoate
CID 171833084
2-methyl-N-[1-(1-methylimidazol-2-yl)ethyl]-2-phenylpropanamide
CID 110473236
N-(1-aminopropan-2-yl)-2-methyl-2-phenylpropanamide
CID 63731541
N-propan-2-yl-2-[[2-(1,3-thiazol-2-ylsulfanyl)acetyl]amino]benzamide
CID 60530030
2-amino-2-phenyl-N-[1-(1,3-thiazol-2-yl)propyl]propanamide;dihydrochloride
CID 120597101
(2R)-2-[(2-amino-2-phenylpropanoyl)amino]-4-methylpentanoic acid
CID 78991000
(2R)-2-[[2-(4-aminophenyl)-2-methylpropanoyl]amino]-3-hydroxypropanoic acid
CID 80751613

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-methyl-2-phenylpropanoyl)amino]-3-(1,3-thiazol-2-ylsulfanyl)propanoic acid?
The IUPAC name of (2R)-2-[(2-methyl-2-phenylpropanoyl)amino]-3-(1,3-thiazol-2-ylsulfanyl)propanoic acid (CID 71290427) is (2R)-2-[(2-methyl-2-phenylpropanoyl)amino]-3-(1,3-thiazol-2-ylsulfanyl)propanoic acid.
What is the SMILES notation for (2R)-2-[(2-methyl-2-phenylpropanoyl)amino]-3-(1,3-thiazol-2-ylsulfanyl)propanoic acid?
The canonical SMILES for (2R)-2-[(2-methyl-2-phenylpropanoyl)amino]-3-(1,3-thiazol-2-ylsulfanyl)propanoic acid is CC(C)(C(=O)N[C@@H](CSc1nccs1)C(=O)O)c1ccccc1.
What is the InChIKey of (2R)-2-[(2-methyl-2-phenylpropanoyl)amino]-3-(1,3-thiazol-2-ylsulfanyl)propanoic acid?
The InChIKey is XQOWEPRPSQMJMS-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H18N2O3S2/c1-16(2,11-6-4-3-5-7-11)14(21)18-12(13(19)20)10-23-15-17-8-9-22-15/h3-9,12H,10H2,1-2H3,(H,18,21)(H,19,20)/t12-/m0/s1.
What are the key properties of (2R)-2-[(2-methyl-2-phenylpropanoyl)amino]-3-(1,3-thiazol-2-ylsulfanyl)propanoic acid?
(2R)-2-[(2-methyl-2-phenylpropanoyl)amino]-3-(1,3-thiazol-2-ylsulfanyl)propanoic acid has a molecular weight of 350.47 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-methyl-2-phenylpropanoyl)amino]-3-(1,3-thiazol-2-ylsulfanyl)propanoic acid is sourced from PubChem (CID 71290427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).