(2S)-2-[[5-[4-[(4-chloro-2-phenoxyphenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid

C28H25ClN4O5S — CID 73352120

IUPAC(2S)-2-[[5-[4-[(4-chloro-2-phenoxyphenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)c1ncc(-c2ccc(NC(=O)Nc3ccc(Cl)cc3Oc3ccccc3)cc2)s1)C(=O)O
InChIInChI=1S/C28H25ClN4O5S/c1-16(2)24(27(35)36)33-25(34)26-30-15-23(39-26)17-8-11-19(12-9-17)31-28(37)32-21-13-10-18(29)14-22(21)38-20-6-4-3-5-7-20/h3-16,24H,1-2H3,(H,33,34)(H,35,36)(H2,31,32,37)/t24-/m0/s1
InChIKeyHVRPUYBJQWUMTD-DEOSSOPVSA-N
MW565.05 g/mol
LogP6.74
Rot. Bonds9

About (2S)-2-[[5-[4-[(4-chloro-2-phenoxyphenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid

(2S)-2-[[5-[4-[(4-chloro-2-phenoxyphenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid (PubChem CID 73352120) has the molecular formula C28H25ClN4O5S and a molecular weight of 565.05 g/mol. Its IUPAC name is (2S)-2-[[5-[4-[(4-chloro-2-phenoxyphenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-[4-[(4-chloro-2-phenoxyphenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid
PubChem CID73352120
Molecular FormulaC28H25ClN4O5S
Molecular Weight565.05 g/mol
Exact Mass564.12
IUPAC Name(2S)-2-[[5-[4-[(4-chloro-2-phenoxyphenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)c1ncc(-c2ccc(NC(=O)Nc3ccc(Cl)cc3Oc3ccccc3)cc2)s1)C(=O)O
InChIInChI=1S/C28H25ClN4O5S/c1-16(2)24(27(35)36)33-25(34)26-30-15-23(39-26)17-8-11-19(12-9-17)31-28(37)32-21-13-10-18(29)14-22(21)38-20-6-4-3-5-7-20/h3-16,24H,1-2H3,(H,33,34)(H,35,36)(H2,31,32,37)/t24-/m0/s1
InChIKeyHVRPUYBJQWUMTD-DEOSSOPVSA-N
XLogP6.74
TPSA129.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.05
LogP ≤ 56.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[5-[4-[(4-chloro-2-phenoxyphenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

2-[[5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid
CID 52934366
(2S)-2-[[3-[4-[(4-chloro-2-phenoxyphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoic acid
CID 66572764
(2S)-2-[[4-[4-[(4-chlorophenyl)carbamoylamino]phenyl]benzoyl]amino]-3-methylbutanoic acid
CID 59150889
methyl (2S)-2-[[4-[4-[(4-chloro-2-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate
CID 52933908
(2S)-2-[[4-[4-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid
CID 52933907
(2S)-2-[[4-[4-[(3,5-dichlorophenyl)carbamoylamino]phenyl]benzoyl]amino]-3-methylbutanoic acid
CID 91555645
(2S)-2-[5-[4-[(4-chloro-2-phenoxyphenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-2,3-dimethylbutanoic acid
CID 67375926
2-[[5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1H-pyrrole-2-carbonyl]amino]-3-methylbutanoic acid
CID 141314135
2-[[3-[4-[(2,4-dimethoxyphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoic acid
CID 67353447
(2S)-2-[[5-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid
CID 73349048
methyl 2-[[4-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate
CID 52934823
(2R)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 79009986

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[4-[(4-chloro-2-phenoxyphenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[5-[4-[(4-chloro-2-phenoxyphenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid (CID 73352120) is (2S)-2-[[5-[4-[(4-chloro-2-phenoxyphenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[5-[4-[(4-chloro-2-phenoxyphenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[5-[4-[(4-chloro-2-phenoxyphenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)c1ncc(-c2ccc(NC(=O)Nc3ccc(Cl)cc3Oc3ccccc3)cc2)s1)C(=O)O.
What is the InChIKey of (2S)-2-[[5-[4-[(4-chloro-2-phenoxyphenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid?
The InChIKey is HVRPUYBJQWUMTD-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H25ClN4O5S/c1-16(2)24(27(35)36)33-25(34)26-30-15-23(39-26)17-8-11-19(12-9-17)31-28(37)32-21-13-10-18(29)14-22(21)38-20-6-4-3-5-7-20/h3-16,24H,1-2H3,(H,33,34)(H,35,36)(H2,31,32,37)/t24-/m0/s1.
What are the key properties of (2S)-2-[[5-[4-[(4-chloro-2-phenoxyphenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid?
(2S)-2-[[5-[4-[(4-chloro-2-phenoxyphenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid has a molecular weight of 565.05 g/mol, XLogP of 6.74, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[4-[(4-chloro-2-phenoxyphenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 73352120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).