2-[(4-butylbenzoyl)amino]-3-methylbutanoic acid

C16H23NO3 — CID 2957235

IUPAC2-[(4-butylbenzoyl)amino]-3-methylbutanoic acid
SMILESCCCCc1ccc(C(=O)NC(C(=O)O)C(C)C)cc1
InChIInChI=1S/C16H23NO3/c1-4-5-6-12-7-9-13(10-8-12)15(18)17-14(11(2)3)16(19)20/h7-11,14H,4-6H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyCWDIWZKPMSZCKB-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.87
Rot. Bonds7

About 2-[(4-butylbenzoyl)amino]-3-methylbutanoic acid

2-[(4-butylbenzoyl)amino]-3-methylbutanoic acid (PubChem CID 2957235) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 2-[(4-butylbenzoyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(4-butylbenzoyl)amino]-3-methylbutanoic acid
PubChem CID2957235
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name2-[(4-butylbenzoyl)amino]-3-methylbutanoic acid
SMILESCCCCc1ccc(C(=O)NC(C(=O)O)C(C)C)cc1
InChIInChI=1S/C16H23NO3/c1-4-5-6-12-7-9-13(10-8-12)15(18)17-14(11(2)3)16(19)20/h7-11,14H,4-6H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyCWDIWZKPMSZCKB-UHFFFAOYSA-N
XLogP2.87
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-butylbenzoyl)amino]-3-methylbutanoic acid?
The IUPAC name of 2-[(4-butylbenzoyl)amino]-3-methylbutanoic acid (CID 2957235) is 2-[(4-butylbenzoyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(4-butylbenzoyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(4-butylbenzoyl)amino]-3-methylbutanoic acid is CCCCc1ccc(C(=O)NC(C(=O)O)C(C)C)cc1.
What is the InChIKey of 2-[(4-butylbenzoyl)amino]-3-methylbutanoic acid?
The InChIKey is CWDIWZKPMSZCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-4-5-6-12-7-9-13(10-8-12)15(18)17-14(11(2)3)16(19)20/h7-11,14H,4-6H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 2-[(4-butylbenzoyl)amino]-3-methylbutanoic acid?
2-[(4-butylbenzoyl)amino]-3-methylbutanoic acid has a molecular weight of 277.36 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butylbenzoyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 2957235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).