methyl 2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C17H19N3O5S — CID 95059519

IUPACmethyl 2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1nc(C)c(C(=O)OC)s1
InChIInChI=1S/C17H19N3O5S/c1-10-13(15(22)24-2)26-16(18-10)20-14(21)12(19-17(23)25-3)9-11-7-5-4-6-8-11/h4-8,12H,9H2,1-3H3,(H,19,23)(H,18,20,21)/t12-/m0/s1
InChIKeyDDOAMLPNCLWXQS-LBPRGKRZSA-N
MW377.42 g/mol
LogP2.14
Rot. Bonds6

About methyl 2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

methyl 2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 95059519) has the molecular formula C17H19N3O5S and a molecular weight of 377.42 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID95059519
Molecular FormulaC17H19N3O5S
Molecular Weight377.42 g/mol
Exact Mass377.10
IUPAC Namemethyl 2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1nc(C)c(C(=O)OC)s1
InChIInChI=1S/C17H19N3O5S/c1-10-13(15(22)24-2)26-16(18-10)20-14(21)12(19-17(23)25-3)9-11-7-5-4-6-8-11/h4-8,12H,9H2,1-3H3,(H,19,23)(H,18,20,21)/t12-/m0/s1
InChIKeyDDOAMLPNCLWXQS-LBPRGKRZSA-N
XLogP2.14
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-methyl-2-(4-phenylbutanoylamino)-1,3-thiazole-5-carboxylate
CID 17218045
methyl 2-[[2-[(5-methoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 3601092
methyl N-[(2R)-1-(methoxyamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10682227
methyl N-[(2R)-1-(2,3-dimethylanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 94183054
benzyl N-[(2S)-1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 1035829
ethyl 4-methyl-2-(phenylmethoxycarbonylamino)-1,3-thiazole-5-carboxylate
CID 53419430
ethyl 4-methyl-2-[[3-phenyl-2-(tetrazol-1-yl)propanoyl]amino]-1,3-thiazole-5-carboxylate
CID 75356958
tert-butyl N-[1-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 108761711
(2R)-2-(methoxycarbonylamino)-3-phenylpropanethioic S-acid
CID 149453247
benzyl 4-methyl-2-(3-methylbutanoylamino)-1,3-thiazole-5-carboxylate
CID 110442130
2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamothioylamino]-3-phenylpropanoic acid
CID 19704066
ethyl 2-[(2-acetyloxy-2-phenylacetyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 2890942

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 95059519) is methyl 2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is COC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1nc(C)c(C(=O)OC)s1.
What is the InChIKey of methyl 2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is DDOAMLPNCLWXQS-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H19N3O5S/c1-10-13(15(22)24-2)26-16(18-10)20-14(21)12(19-17(23)25-3)9-11-7-5-4-6-8-11/h4-8,12H,9H2,1-3H3,(H,19,23)(H,18,20,21)/t12-/m0/s1.
What are the key properties of methyl 2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
methyl 2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 377.42 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 95059519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).