(2S)-4-[(2-tert-butylbenzoyl)amino]-2-hydroxybutanoic acid

C15H21NO4 — CID 107834398

IUPAC(2S)-4-[(2-tert-butylbenzoyl)amino]-2-hydroxybutanoic acid
SMILESCC(C)(C)c1ccccc1C(=O)NCC[C@H](O)C(=O)O
InChIInChI=1S/C15H21NO4/c1-15(2,3)11-7-5-4-6-10(11)13(18)16-9-8-12(17)14(19)20/h4-7,12,17H,8-9H2,1-3H3,(H,16,18)(H,19,20)/t12-/m0/s1
InChIKeyYPEUVOZTJIQWMG-LBPRGKRZSA-N
MW279.34 g/mol
LogP1.55
Rot. Bonds5

About (2S)-4-[(2-tert-butylbenzoyl)amino]-2-hydroxybutanoic acid

(2S)-4-[(2-tert-butylbenzoyl)amino]-2-hydroxybutanoic acid (PubChem CID 107834398) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is (2S)-4-[(2-tert-butylbenzoyl)amino]-2-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-4-[(2-tert-butylbenzoyl)amino]-2-hydroxybutanoic acid
PubChem CID107834398
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name(2S)-4-[(2-tert-butylbenzoyl)amino]-2-hydroxybutanoic acid
SMILESCC(C)(C)c1ccccc1C(=O)NCC[C@H](O)C(=O)O
InChIInChI=1S/C15H21NO4/c1-15(2,3)11-7-5-4-6-10(11)13(18)16-9-8-12(17)14(19)20/h4-7,12,17H,8-9H2,1-3H3,(H,16,18)(H,19,20)/t12-/m0/s1
InChIKeyYPEUVOZTJIQWMG-LBPRGKRZSA-N
XLogP1.55
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-chlorobenzoyl)amino]-2-hydroxybutanoic acid
CID 107832377
4-[(2-tert-butylphenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107840119
4-[[2-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-hydroxybutanoic acid
CID 107832350
2-hydroxy-4-(naphthalene-1-carbonylamino)butanoic acid
CID 107832638
2-tert-butyl-N-[(2R)-2-hydroxypropyl]benzamide
CID 83031297
N-(4-bromobutyl)-2-tert-butylbenzamide
CID 106846012
4-[[2-(2-aminoethyl)benzoyl]amino]-2-hydroxybutanoic acid
CID 107836135
2-tert-butyl-N-(3,3,3-trifluoro-2-hydroxypropyl)benzamide
CID 103820494
N-(6-aminohexyl)-2-tert-butylbenzamide
CID 107843835
N-(5-bromopentyl)-2-tert-butylbenzamide
CID 107321897
2-hydroxy-4-[(2-hydroxy-3-methoxybenzoyl)amino]butanoic acid
CID 114006239
(2S)-2-hydroxy-4-[(2-hydroxy-3-methoxybenzoyl)amino]butanoic acid
CID 114006576

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(2-tert-butylbenzoyl)amino]-2-hydroxybutanoic acid?
The IUPAC name of (2S)-4-[(2-tert-butylbenzoyl)amino]-2-hydroxybutanoic acid (CID 107834398) is (2S)-4-[(2-tert-butylbenzoyl)amino]-2-hydroxybutanoic acid.
What is the SMILES notation for (2S)-4-[(2-tert-butylbenzoyl)amino]-2-hydroxybutanoic acid?
The canonical SMILES for (2S)-4-[(2-tert-butylbenzoyl)amino]-2-hydroxybutanoic acid is CC(C)(C)c1ccccc1C(=O)NCC[C@H](O)C(=O)O.
What is the InChIKey of (2S)-4-[(2-tert-butylbenzoyl)amino]-2-hydroxybutanoic acid?
The InChIKey is YPEUVOZTJIQWMG-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H21NO4/c1-15(2,3)11-7-5-4-6-10(11)13(18)16-9-8-12(17)14(19)20/h4-7,12,17H,8-9H2,1-3H3,(H,16,18)(H,19,20)/t12-/m0/s1.
What are the key properties of (2S)-4-[(2-tert-butylbenzoyl)amino]-2-hydroxybutanoic acid?
(2S)-4-[(2-tert-butylbenzoyl)amino]-2-hydroxybutanoic acid has a molecular weight of 279.34 g/mol, XLogP of 1.55, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(2-tert-butylbenzoyl)amino]-2-hydroxybutanoic acid is sourced from PubChem (CID 107834398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).