(2R)-4-(cyclohexylamino)-4-oxo-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]butanoic acid

C20H23N3O4S — CID 122194922

IUPAC(2R)-4-(cyclohexylamino)-4-oxo-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]butanoic acid
SMILESO=C(C[C@@H](NC(=O)c1csc(-c2ccccc2)n1)C(=O)O)NC1CCCCC1
InChIInChI=1S/C20H23N3O4S/c24-17(21-14-9-5-2-6-10-14)11-15(20(26)27)22-18(25)16-12-28-19(23-16)13-7-3-1-4-8-13/h1,3-4,7-8,12,14-15H,2,5-6,9-11H2,(H,21,24)(H,22,25)(H,26,27)/t15-/m1/s1
InChIKeyYOKYJKVVXPFMPF-OAHLLOKOSA-N
MW401.49 g/mol
LogP2.83
Rot. Bonds7

About (2R)-4-(cyclohexylamino)-4-oxo-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]butanoic acid

(2R)-4-(cyclohexylamino)-4-oxo-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]butanoic acid (PubChem CID 122194922) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is (2R)-4-(cyclohexylamino)-4-oxo-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name(2R)-4-(cyclohexylamino)-4-oxo-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]butanoic acid
PubChem CID122194922
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC Name(2R)-4-(cyclohexylamino)-4-oxo-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]butanoic acid
SMILESO=C(C[C@@H](NC(=O)c1csc(-c2ccccc2)n1)C(=O)O)NC1CCCCC1
InChIInChI=1S/C20H23N3O4S/c24-17(21-14-9-5-2-6-10-14)11-15(20(26)27)22-18(25)16-12-28-19(23-16)13-7-3-1-4-8-13/h1,3-4,7-8,12,14-15H,2,5-6,9-11H2,(H,21,24)(H,22,25)(H,26,27)/t15-/m1/s1
InChIKeyYOKYJKVVXPFMPF-OAHLLOKOSA-N
XLogP2.83
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-(cyclohexylamino)-4-oxo-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]butanoic acid?
The IUPAC name of (2R)-4-(cyclohexylamino)-4-oxo-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]butanoic acid (CID 122194922) is (2R)-4-(cyclohexylamino)-4-oxo-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]butanoic acid.
What is the SMILES notation for (2R)-4-(cyclohexylamino)-4-oxo-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]butanoic acid?
The canonical SMILES for (2R)-4-(cyclohexylamino)-4-oxo-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]butanoic acid is O=C(C[C@@H](NC(=O)c1csc(-c2ccccc2)n1)C(=O)O)NC1CCCCC1.
What is the InChIKey of (2R)-4-(cyclohexylamino)-4-oxo-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]butanoic acid?
The InChIKey is YOKYJKVVXPFMPF-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H23N3O4S/c24-17(21-14-9-5-2-6-10-14)11-15(20(26)27)22-18(25)16-12-28-19(23-16)13-7-3-1-4-8-13/h1,3-4,7-8,12,14-15H,2,5-6,9-11H2,(H,21,24)(H,22,25)(H,26,27)/t15-/m1/s1.
What are the key properties of (2R)-4-(cyclohexylamino)-4-oxo-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]butanoic acid?
(2R)-4-(cyclohexylamino)-4-oxo-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]butanoic acid has a molecular weight of 401.49 g/mol, XLogP of 2.83, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(cyclohexylamino)-4-oxo-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]butanoic acid is sourced from PubChem (CID 122194922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).