2-[[2-[2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]-3-hydroxypropanoic acid

C18H20ClN3O6S — CID 169151249

IUPAC2-[[2-[2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]-3-hydroxypropanoic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2nc(C(=O)NC(CO)C(=O)O)cs2)c(Cl)c1
InChIInChI=1S/C18H20ClN3O6S/c1-18(2,3)28-17(27)20-9-4-5-10(11(19)6-9)15-22-13(8-29-15)14(24)21-12(7-23)16(25)26/h4-6,8,12,23H,7H2,1-3H3,(H,20,27)(H,21,24)(H,25,26)
InChIKeyYCVLFCLYBHPOAD-UHFFFAOYSA-N
MW441.89 g/mol
LogP2.99
Rot. Bonds6

About 2-[[2-[2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]-3-hydroxypropanoic acid

2-[[2-[2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]-3-hydroxypropanoic acid (PubChem CID 169151249) has the molecular formula C18H20ClN3O6S and a molecular weight of 441.89 g/mol. Its IUPAC name is 2-[[2-[2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[[2-[2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]-3-hydroxypropanoic acid
PubChem CID169151249
Molecular FormulaC18H20ClN3O6S
Molecular Weight441.89 g/mol
Exact Mass441.08
IUPAC Name2-[[2-[2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]-3-hydroxypropanoic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2nc(C(=O)NC(CO)C(=O)O)cs2)c(Cl)c1
InChIInChI=1S/C18H20ClN3O6S/c1-18(2,3)28-17(27)20-9-4-5-10(11(19)6-9)15-22-13(8-29-15)14(24)21-12(7-23)16(25)26/h4-6,8,12,23H,7H2,1-3H3,(H,20,27)(H,21,24)(H,25,26)
InChIKeyYCVLFCLYBHPOAD-UHFFFAOYSA-N
XLogP2.99
TPSA137.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.89
LogP ≤ 52.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]-3-hydroxypropanoic acid with MolForge

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Related Compounds

methyl 3-[tert-butyl(diphenyl)silyl]oxy-2-[[2-[[2-[2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]-3-hydroxypropanoyl]amino]propanoate
CID 174056473
(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 170970035
tert-butyl N-[4-[4-[[(2S)-1-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]phenyl]carbamate
CID 169151178
(2S)-3-hydroxy-2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoyl]amino]propanoic acid
CID 169151189
(2S)-3-hydroxy-2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]propanoic acid
CID 61151765
3-hydroxy-2-[(2-thiophen-3-yl-1,3-thiazole-4-carbonyl)amino]propanoic acid
CID 43357798
tert-butyl N-[4-(phenylcarbamoyl)-1,3-thiazol-2-yl]carbamate
CID 134297257
methyl (2S)-2-[[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]-3-hydroxypropanoate
CID 170970061
methyl (2S)-3-hydroxy-2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]propanoate
CID 169151212
2-[[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]amino]butanoic acid
CID 119223531
(2S)-3-(4-chlorophenyl)-2-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 71240358
2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-3-hydroxypropanoic acid
CID 62788085

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[[2-[2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]-3-hydroxypropanoic acid (CID 169151249) is 2-[[2-[2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[[2-[2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[[2-[2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]-3-hydroxypropanoic acid is CC(C)(C)OC(=O)Nc1ccc(-c2nc(C(=O)NC(CO)C(=O)O)cs2)c(Cl)c1.
What is the InChIKey of 2-[[2-[2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]-3-hydroxypropanoic acid?
The InChIKey is YCVLFCLYBHPOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O6S/c1-18(2,3)28-17(27)20-9-4-5-10(11(19)6-9)15-22-13(8-29-15)14(24)21-12(7-23)16(25)26/h4-6,8,12,23H,7H2,1-3H3,(H,20,27)(H,21,24)(H,25,26).
What are the key properties of 2-[[2-[2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]-3-hydroxypropanoic acid?
2-[[2-[2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]-3-hydroxypropanoic acid has a molecular weight of 441.89 g/mol, XLogP of 2.99, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 169151249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).