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

C24H26N4O4S — CID 73345987

IUPAC(2S)-2-[[5-[4-[(3,4-dimethylphenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid
SMILESCc1ccc(NC(=O)Nc2ccc(-c3cnc(C(=O)N[C@H](C(=O)O)C(C)C)s3)cc2)cc1C
InChIInChI=1S/C24H26N4O4S/c1-13(2)20(23(30)31)28-21(29)22-25-12-19(33-22)16-6-9-17(10-7-16)26-24(32)27-18-8-5-14(3)15(4)11-18/h5-13,20H,1-4H3,(H,28,29)(H,30,31)(H2,26,27,32)/t20-/m0/s1
InChIKeyYBRHDGPYUFJORR-FQEVSTJZSA-N
MW466.56 g/mol
LogP4.91
Rot. Bonds7

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

(2S)-2-[[5-[4-[(3,4-dimethylphenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid (PubChem CID 73345987) has the molecular formula C24H26N4O4S and a molecular weight of 466.56 g/mol. Its IUPAC name is (2S)-2-[[5-[4-[(3,4-dimethylphenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-[4-[(3,4-dimethylphenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid
PubChem CID73345987
Molecular FormulaC24H26N4O4S
Molecular Weight466.56 g/mol
Exact Mass466.17
IUPAC Name(2S)-2-[[5-[4-[(3,4-dimethylphenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid
SMILESCc1ccc(NC(=O)Nc2ccc(-c3cnc(C(=O)N[C@H](C(=O)O)C(C)C)s3)cc2)cc1C
InChIInChI=1S/C24H26N4O4S/c1-13(2)20(23(30)31)28-21(29)22-25-12-19(33-22)16-6-9-17(10-7-16)26-24(32)27-18-8-5-14(3)15(4)11-18/h5-13,20H,1-4H3,(H,28,29)(H,30,31)(H2,26,27,32)/t20-/m0/s1
InChIKeyYBRHDGPYUFJORR-FQEVSTJZSA-N
XLogP4.91
TPSA120.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 54.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[4-[(3,4-dimethylphenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[5-[4-[(3,4-dimethylphenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid (CID 73345987) is (2S)-2-[[5-[4-[(3,4-dimethylphenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[5-[4-[(3,4-dimethylphenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[5-[4-[(3,4-dimethylphenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid is Cc1ccc(NC(=O)Nc2ccc(-c3cnc(C(=O)N[C@H](C(=O)O)C(C)C)s3)cc2)cc1C.
What is the InChIKey of (2S)-2-[[5-[4-[(3,4-dimethylphenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid?
The InChIKey is YBRHDGPYUFJORR-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H26N4O4S/c1-13(2)20(23(30)31)28-21(29)22-25-12-19(33-22)16-6-9-17(10-7-16)26-24(32)27-18-8-5-14(3)15(4)11-18/h5-13,20H,1-4H3,(H,28,29)(H,30,31)(H2,26,27,32)/t20-/m0/s1.
What are the key properties of (2S)-2-[[5-[4-[(3,4-dimethylphenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid?
(2S)-2-[[5-[4-[(3,4-dimethylphenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid has a molecular weight of 466.56 g/mol, XLogP of 4.91, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[4-[(3,4-dimethylphenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 73345987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).