(2S)-2-[(4-tert-butylcyclohexanecarbonyl)amino]-4-methylsulfanylbutanoic acid

C16H29NO3S — CID 40607521

IUPAC(2S)-2-[(4-tert-butylcyclohexanecarbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)C1CCC(C(C)(C)C)CC1)C(=O)O
InChIInChI=1S/C16H29NO3S/c1-16(2,3)12-7-5-11(6-8-12)14(18)17-13(15(19)20)9-10-21-4/h11-13H,5-10H2,1-4H3,(H,17,18)(H,19,20)/t11?,12?,13-/m0/s1
InChIKeyIKNZYRJATZFKEJ-BPCQOVAHSA-N
MW315.48 g/mol
LogP3.16
Rot. Bonds6

About (2S)-2-[(4-tert-butylcyclohexanecarbonyl)amino]-4-methylsulfanylbutanoic acid

(2S)-2-[(4-tert-butylcyclohexanecarbonyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 40607521) has the molecular formula C16H29NO3S and a molecular weight of 315.48 g/mol. Its IUPAC name is (2S)-2-[(4-tert-butylcyclohexanecarbonyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-tert-butylcyclohexanecarbonyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID40607521
Molecular FormulaC16H29NO3S
Molecular Weight315.48 g/mol
Exact Mass315.19
IUPAC Name(2S)-2-[(4-tert-butylcyclohexanecarbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)C1CCC(C(C)(C)C)CC1)C(=O)O
InChIInChI=1S/C16H29NO3S/c1-16(2,3)12-7-5-11(6-8-12)14(18)17-13(15(19)20)9-10-21-4/h11-13H,5-10H2,1-4H3,(H,17,18)(H,19,20)/t11?,12?,13-/m0/s1
InChIKeyIKNZYRJATZFKEJ-BPCQOVAHSA-N
XLogP3.16
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.48
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-tert-butylcyclohexanecarbonyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[(4-tert-butylcyclohexanecarbonyl)amino]-4-methylsulfanylbutanoic acid (CID 40607521) is (2S)-2-[(4-tert-butylcyclohexanecarbonyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[(4-tert-butylcyclohexanecarbonyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[(4-tert-butylcyclohexanecarbonyl)amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)C1CCC(C(C)(C)C)CC1)C(=O)O.
What is the InChIKey of (2S)-2-[(4-tert-butylcyclohexanecarbonyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is IKNZYRJATZFKEJ-BPCQOVAHSA-N. The full InChI is InChI=1S/C16H29NO3S/c1-16(2,3)12-7-5-11(6-8-12)14(18)17-13(15(19)20)9-10-21-4/h11-13H,5-10H2,1-4H3,(H,17,18)(H,19,20)/t11?,12?,13-/m0/s1.
What are the key properties of (2S)-2-[(4-tert-butylcyclohexanecarbonyl)amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[(4-tert-butylcyclohexanecarbonyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 315.48 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-tert-butylcyclohexanecarbonyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 40607521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).