(2S)-2-[(4-butoxybenzoyl)amino]pentanoic acid

C16H23NO4 — CID 107564279

IUPAC(2S)-2-[(4-butoxybenzoyl)amino]pentanoic acid
SMILESCCCCOc1ccc(C(=O)N[C@@H](CCC)C(=O)O)cc1
InChIInChI=1S/C16H23NO4/c1-3-5-11-21-13-9-7-12(8-10-13)15(18)17-14(6-4-2)16(19)20/h7-10,14H,3-6,11H2,1-2H3,(H,17,18)(H,19,20)/t14-/m0/s1
InChIKeyIELFMHXIJVNQID-AWEZNQCLSA-N
MW293.36 g/mol
LogP2.85
Rot. Bonds9

About (2S)-2-[(4-butoxybenzoyl)amino]pentanoic acid

(2S)-2-[(4-butoxybenzoyl)amino]pentanoic acid (PubChem CID 107564279) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is (2S)-2-[(4-butoxybenzoyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-butoxybenzoyl)amino]pentanoic acid
PubChem CID107564279
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name(2S)-2-[(4-butoxybenzoyl)amino]pentanoic acid
SMILESCCCCOc1ccc(C(=O)N[C@@H](CCC)C(=O)O)cc1
InChIInChI=1S/C16H23NO4/c1-3-5-11-21-13-9-7-12(8-10-13)15(18)17-14(6-4-2)16(19)20/h7-10,14H,3-6,11H2,1-2H3,(H,17,18)(H,19,20)/t14-/m0/s1
InChIKeyIELFMHXIJVNQID-AWEZNQCLSA-N
XLogP2.85
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(4-ethoxybenzoyl)amino]hexanoic acid
CID 107144444
(2S)-4-hydroxy-2-[(4-propoxybenzoyl)amino]butanoic acid
CID 107822214
(2S)-2-[(4-prop-2-enoxybenzoyl)amino]pentanoic acid
CID 107564291
methyl (2S)-2-[(4-hexoxybenzoyl)amino]pentanoate
CID 67361411
2-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]pentanoic acid
CID 120534623
(2R)-2-[(4-hydroxybenzoyl)amino]pentanoic acid
CID 107563370
2-[(4-ethoxybenzoyl)amino]-4-ethylsulfonylbutanoic acid
CID 108755160
(2R)-2-[(4-phenylbenzoyl)amino]pentanoic acid
CID 126627406
4-[[(1S)-1-carboxypentyl]carbamoyl]benzoic acid
CID 120615746
(2S)-2-[[4-(trifluoromethoxy)benzoyl]amino]hexanoic acid
CID 120614931
N-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxopentan-2-yl]-4-pentoxybenzamide
CID 11559884
5-methoxy-2-[(4-methoxybenzoyl)amino]pentanoic acid
CID 81077484

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-butoxybenzoyl)amino]pentanoic acid?
The IUPAC name of (2S)-2-[(4-butoxybenzoyl)amino]pentanoic acid (CID 107564279) is (2S)-2-[(4-butoxybenzoyl)amino]pentanoic acid.
What is the SMILES notation for (2S)-2-[(4-butoxybenzoyl)amino]pentanoic acid?
The canonical SMILES for (2S)-2-[(4-butoxybenzoyl)amino]pentanoic acid is CCCCOc1ccc(C(=O)N[C@@H](CCC)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[(4-butoxybenzoyl)amino]pentanoic acid?
The InChIKey is IELFMHXIJVNQID-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H23NO4/c1-3-5-11-21-13-9-7-12(8-10-13)15(18)17-14(6-4-2)16(19)20/h7-10,14H,3-6,11H2,1-2H3,(H,17,18)(H,19,20)/t14-/m0/s1.
What are the key properties of (2S)-2-[(4-butoxybenzoyl)amino]pentanoic acid?
(2S)-2-[(4-butoxybenzoyl)amino]pentanoic acid has a molecular weight of 293.36 g/mol, XLogP of 2.85, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-butoxybenzoyl)amino]pentanoic acid is sourced from PubChem (CID 107564279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).