(2S)-2-[[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]amino]-2-phenylacetic acid

C16H18N2O3S — CID 99702625

IUPAC(2S)-2-[[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]amino]-2-phenylacetic acid
SMILESCC(C)Cc1nc(C(=O)N[C@H](C(=O)O)c2ccccc2)cs1
InChIInChI=1S/C16H18N2O3S/c1-10(2)8-13-17-12(9-22-13)15(19)18-14(16(20)21)11-6-4-3-5-7-11/h3-7,9-10,14H,8H2,1-2H3,(H,18,19)(H,20,21)/t14-/m0/s1
InChIKeyZTXOYCNFHKRAJA-AWEZNQCLSA-N
MW318.40 g/mol
LogP2.90
Rot. Bonds6

About (2S)-2-[[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]amino]-2-phenylacetic acid

(2S)-2-[[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]amino]-2-phenylacetic acid (PubChem CID 99702625) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is (2S)-2-[[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]amino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]amino]-2-phenylacetic acid
PubChem CID99702625
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name(2S)-2-[[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]amino]-2-phenylacetic acid
SMILESCC(C)Cc1nc(C(=O)N[C@H](C(=O)O)c2ccccc2)cs1
InChIInChI=1S/C16H18N2O3S/c1-10(2)8-13-17-12(9-22-13)15(19)18-14(16(20)21)11-6-4-3-5-7-11/h3-7,9-10,14H,8H2,1-2H3,(H,18,19)(H,20,21)/t14-/m0/s1
InChIKeyZTXOYCNFHKRAJA-AWEZNQCLSA-N
XLogP2.90
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-2-phenylacetic acid
CID 66390847
(2S)-2-[[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoic acid
CID 119366724
2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-2-phenylacetic acid
CID 62787046
2-(aminomethyl)-N-(3-phenylbutan-2-yl)-1,3-thiazole-4-carboxamide
CID 119790485
2-benzyl-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 38766578
(2S)-2-phenyl-2-(thiadiazole-4-carbonylamino)acetic acid
CID 103804690
(2R)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-2-(2-chlorophenyl)acetic acid
CID 107315280
(2S)-2-[(6-methylpyridine-2-carbonyl)amino]-2-phenylacetic acid
CID 30071507
N-[2-(methylamino)propyl]-2-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 120829137
2-[[(2,2-diphenylacetyl)-propan-2-ylamino]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 1195988
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 95043842
2-(1-aminoethyl)-N-[(1S)-1-phenylethyl]-1,3-thiazole-4-carboxamide
CID 66388213

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]amino]-2-phenylacetic acid?
The IUPAC name of (2S)-2-[[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]amino]-2-phenylacetic acid (CID 99702625) is (2S)-2-[[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]amino]-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-[[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]amino]-2-phenylacetic acid?
The canonical SMILES for (2S)-2-[[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]amino]-2-phenylacetic acid is CC(C)Cc1nc(C(=O)N[C@H](C(=O)O)c2ccccc2)cs1.
What is the InChIKey of (2S)-2-[[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]amino]-2-phenylacetic acid?
The InChIKey is ZTXOYCNFHKRAJA-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-10(2)8-13-17-12(9-22-13)15(19)18-14(16(20)21)11-6-4-3-5-7-11/h3-7,9-10,14H,8H2,1-2H3,(H,18,19)(H,20,21)/t14-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]amino]-2-phenylacetic acid?
(2S)-2-[[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]amino]-2-phenylacetic acid has a molecular weight of 318.40 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 99702625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).