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

C26H29N3O4S — CID 73347519

IUPAC(2S)-2-[[5-[4-[(4-tert-butylbenzoyl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)c1ncc(-c2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)s1)C(=O)O
InChIInChI=1S/C26H29N3O4S/c1-15(2)21(25(32)33)29-23(31)24-27-14-20(34-24)16-8-12-19(13-9-16)28-22(30)17-6-10-18(11-7-17)26(3,4)5/h6-15,21H,1-5H3,(H,28,30)(H,29,31)(H,32,33)/t21-/m0/s1
InChIKeyAHIHVIBJRODFKL-NRFANRHFSA-N
MW479.60 g/mol
LogP5.20
Rot. Bonds7

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

(2S)-2-[[5-[4-[(4-tert-butylbenzoyl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid (PubChem CID 73347519) has the molecular formula C26H29N3O4S and a molecular weight of 479.60 g/mol. Its IUPAC name is (2S)-2-[[5-[4-[(4-tert-butylbenzoyl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-[4-[(4-tert-butylbenzoyl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid
PubChem CID73347519
Molecular FormulaC26H29N3O4S
Molecular Weight479.60 g/mol
Exact Mass479.19
IUPAC Name(2S)-2-[[5-[4-[(4-tert-butylbenzoyl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)c1ncc(-c2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)s1)C(=O)O
InChIInChI=1S/C26H29N3O4S/c1-15(2)21(25(32)33)29-23(31)24-27-14-20(34-24)16-8-12-19(13-9-16)28-22(30)17-6-10-18(11-7-17)26(3,4)5/h6-15,21H,1-5H3,(H,28,30)(H,29,31)(H,32,33)/t21-/m0/s1
InChIKeyAHIHVIBJRODFKL-NRFANRHFSA-N
XLogP5.20
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.60
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[4-[(4-tert-butylbenzoyl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[5-[4-[(4-tert-butylbenzoyl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid (CID 73347519) is (2S)-2-[[5-[4-[(4-tert-butylbenzoyl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[5-[4-[(4-tert-butylbenzoyl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[5-[4-[(4-tert-butylbenzoyl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)c1ncc(-c2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)s1)C(=O)O.
What is the InChIKey of (2S)-2-[[5-[4-[(4-tert-butylbenzoyl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid?
The InChIKey is AHIHVIBJRODFKL-NRFANRHFSA-N. The full InChI is InChI=1S/C26H29N3O4S/c1-15(2)21(25(32)33)29-23(31)24-27-14-20(34-24)16-8-12-19(13-9-16)28-22(30)17-6-10-18(11-7-17)26(3,4)5/h6-15,21H,1-5H3,(H,28,30)(H,29,31)(H,32,33)/t21-/m0/s1.
What are the key properties of (2S)-2-[[5-[4-[(4-tert-butylbenzoyl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid?
(2S)-2-[[5-[4-[(4-tert-butylbenzoyl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid has a molecular weight of 479.60 g/mol, XLogP of 5.20, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[4-[(4-tert-butylbenzoyl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 73347519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).