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

C28H25ClN4O6 — CID 66572764

IUPAC(2S)-2-[[3-[4-[(4-chloro-2-phenoxyphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)c1cc(-c2ccc(NC(=O)Nc3ccc(Cl)cc3Oc3ccccc3)cc2)no1)C(=O)O
InChIInChI=1S/C28H25ClN4O6/c1-16(2)25(27(35)36)32-26(34)24-15-22(33-39-24)17-8-11-19(12-9-17)30-28(37)31-21-13-10-18(29)14-23(21)38-20-6-4-3-5-7-20/h3-16,25H,1-2H3,(H,32,34)(H,35,36)(H2,30,31,37)/t25-/m0/s1
InChIKeySCXJCMIMGBUBFH-VWLOTQADSA-N
MW548.98 g/mol
LogP6.27
Rot. Bonds9

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

(2S)-2-[[3-[4-[(4-chloro-2-phenoxyphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoic acid (PubChem CID 66572764) has the molecular formula C28H25ClN4O6 and a molecular weight of 548.98 g/mol. Its IUPAC name is (2S)-2-[[3-[4-[(4-chloro-2-phenoxyphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-[4-[(4-chloro-2-phenoxyphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoic acid
PubChem CID66572764
Molecular FormulaC28H25ClN4O6
Molecular Weight548.98 g/mol
Exact Mass548.15
IUPAC Name(2S)-2-[[3-[4-[(4-chloro-2-phenoxyphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)c1cc(-c2ccc(NC(=O)Nc3ccc(Cl)cc3Oc3ccccc3)cc2)no1)C(=O)O
InChIInChI=1S/C28H25ClN4O6/c1-16(2)25(27(35)36)32-26(34)24-15-22(33-39-24)17-8-11-19(12-9-17)30-28(37)31-21-13-10-18(29)14-23(21)38-20-6-4-3-5-7-20/h3-16,25H,1-2H3,(H,32,34)(H,35,36)(H2,30,31,37)/t25-/m0/s1
InChIKeySCXJCMIMGBUBFH-VWLOTQADSA-N
XLogP6.27
TPSA142.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.98
LogP ≤ 56.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[3-[4-[(2,4-dimethoxyphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoic acid
CID 67353447
(2S)-2-[[5-[4-[(4-chloro-2-phenoxyphenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid
CID 73352120
3-methyl-2-[[3-[4-(pyridin-2-ylcarbamoylamino)phenyl]-1,2-oxazole-5-carbonyl]amino]butanoic acid
CID 67353222
3-methyl-2-[[3-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoic acid
CID 67353464
methyl 2-[[3-[4-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
CID 67354289
(2S)-3-methyl-2-[[3-[4-[(4-methylsulfanylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoic acid
CID 67353565
(2S)-3-methyl-2-[(3-phenyl-1,2-oxazole-5-carbonyl)amino]butanoic acid
CID 61137160
methyl (2S)-3-methyl-2-[[3-[4-[(2,3,4-trifluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoate
CID 67355648
(2S)-2-[[3-[4-[[2-chloro-6-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoic acid
CID 67352769
(2S)-2-[[3-[4-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoic acid
CID 67353681
methyl (2S)-2-[[3-[4-[(2,4-dimethylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
CID 67353335
methyl 3-methyl-2-[[3-[4-(pyridin-2-ylcarbamoylamino)phenyl]-1,2-oxazole-5-carbonyl]amino]butanoate
CID 67353498

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-[4-[(4-chloro-2-phenoxyphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[3-[4-[(4-chloro-2-phenoxyphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoic acid (CID 66572764) is (2S)-2-[[3-[4-[(4-chloro-2-phenoxyphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[3-[4-[(4-chloro-2-phenoxyphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[3-[4-[(4-chloro-2-phenoxyphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)c1cc(-c2ccc(NC(=O)Nc3ccc(Cl)cc3Oc3ccccc3)cc2)no1)C(=O)O.
What is the InChIKey of (2S)-2-[[3-[4-[(4-chloro-2-phenoxyphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoic acid?
The InChIKey is SCXJCMIMGBUBFH-VWLOTQADSA-N. The full InChI is InChI=1S/C28H25ClN4O6/c1-16(2)25(27(35)36)32-26(34)24-15-22(33-39-24)17-8-11-19(12-9-17)30-28(37)31-21-13-10-18(29)14-23(21)38-20-6-4-3-5-7-20/h3-16,25H,1-2H3,(H,32,34)(H,35,36)(H2,30,31,37)/t25-/m0/s1.
What are the key properties of (2S)-2-[[3-[4-[(4-chloro-2-phenoxyphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoic acid?
(2S)-2-[[3-[4-[(4-chloro-2-phenoxyphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoic acid has a molecular weight of 548.98 g/mol, XLogP of 6.27, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-[4-[(4-chloro-2-phenoxyphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 66572764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).