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

C17H20N2O3S — CID 119366724

IUPAC(2S)-2-[[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoic acid
SMILESCC(C)Cc1nc(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cs1
InChIInChI=1S/C17H20N2O3S/c1-11(2)8-15-18-14(10-23-15)16(20)19-13(17(21)22)9-12-6-4-3-5-7-12/h3-7,10-11,13H,8-9H2,1-2H3,(H,19,20)(H,21,22)/t13-/m0/s1
InChIKeyCZTNYJICEJLELD-ZDUSSCGKSA-N
MW332.42 g/mol
LogP2.77
Rot. Bonds7

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

(2S)-2-[[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 119366724) has the molecular formula C17H20N2O3S and a molecular weight of 332.42 g/mol. Its IUPAC name is (2S)-2-[[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID119366724
Molecular FormulaC17H20N2O3S
Molecular Weight332.42 g/mol
Exact Mass332.12
IUPAC Name(2S)-2-[[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoic acid
SMILESCC(C)Cc1nc(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cs1
InChIInChI=1S/C17H20N2O3S/c1-11(2)8-15-18-14(10-23-15)16(20)19-13(17(21)22)9-12-6-4-3-5-7-12/h3-7,10-11,13H,8-9H2,1-2H3,(H,19,20)(H,21,22)/t13-/m0/s1
InChIKeyCZTNYJICEJLELD-ZDUSSCGKSA-N
XLogP2.77
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoic acid
CID 104901991
2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoic acid
CID 66378440
(2S)-2-[[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]amino]-2-phenylacetic acid
CID 99702625
2-benzyl-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 38766578
2-methyl-5-phenyl-4-[(2-propyl-1,3-thiazole-4-carbonyl)amino]pentanoic acid
CID 123401642
(2R)-4-methyl-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]pentanoic acid
CID 92928991
(2R)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoic acid
CID 79036145
2-amino-N-(1-phenylpropan-2-yl)-1,3-thiazole-4-carboxamide
CID 63010937
(2S)-2-[(6-methylpyridine-2-carbonyl)amino]-3-phenylpropanoic acid
CID 30075662
N-[(2S)-1-aminopropan-2-yl]-2-benzyl-1,3-thiazole-4-carboxamide
CID 120508270
(2S)-3-(4-chlorophenyl)-2-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 71240358
2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]-3-phenylpropanoic acid
CID 18072824

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoic acid (CID 119366724) is (2S)-2-[[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoic acid is CC(C)Cc1nc(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cs1.
What is the InChIKey of (2S)-2-[[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is CZTNYJICEJLELD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-11(2)8-15-18-14(10-23-15)16(20)19-13(17(21)22)9-12-6-4-3-5-7-12/h3-7,10-11,13H,8-9H2,1-2H3,(H,19,20)(H,21,22)/t13-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 332.42 g/mol, XLogP of 2.77, 7 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]-3-phenylpropanoic acid is sourced from PubChem (CID 119366724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).