2-ethyl-2-[(2-prop-2-enoxybenzoyl)amino]butanoic acid

C16H21NO4 — CID 79813929

IUPAC2-ethyl-2-[(2-prop-2-enoxybenzoyl)amino]butanoic acid
SMILESC=CCOc1ccccc1C(=O)NC(CC)(CC)C(=O)O
InChIInChI=1S/C16H21NO4/c1-4-11-21-13-10-8-7-9-12(13)14(18)17-16(5-2,6-3)15(19)20/h4,7-10H,1,5-6,11H2,2-3H3,(H,17,18)(H,19,20)
InChIKeyHFUNONHWSSZXNM-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.62
Rot. Bonds8

About 2-ethyl-2-[(2-prop-2-enoxybenzoyl)amino]butanoic acid

2-ethyl-2-[(2-prop-2-enoxybenzoyl)amino]butanoic acid (PubChem CID 79813929) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-ethyl-2-[(2-prop-2-enoxybenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[(2-prop-2-enoxybenzoyl)amino]butanoic acid
PubChem CID79813929
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name2-ethyl-2-[(2-prop-2-enoxybenzoyl)amino]butanoic acid
SMILESC=CCOc1ccccc1C(=O)NC(CC)(CC)C(=O)O
InChIInChI=1S/C16H21NO4/c1-4-11-21-13-10-8-7-9-12(13)14(18)17-16(5-2,6-3)15(19)20/h4,7-10H,1,5-6,11H2,2-3H3,(H,17,18)(H,19,20)
InChIKeyHFUNONHWSSZXNM-UHFFFAOYSA-N
XLogP2.62
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-ethoxybenzoyl)amino]-2-ethylbutanoic acid
CID 79806934
N-(3-carbamothioylpentan-3-yl)-2-ethoxybenzamide
CID 61121162
N-(2-ethylbutyl)-2-prop-2-enoxybenzamide
CID 115612991
2-prop-2-enoxybenzoic acid;hydrochloride
CID 70025071
CID 70191473
CID 70191473
(2S)-3-methyl-2-[(2-prop-2-enoxybenzoyl)amino]pentanoic acid
CID 61172917
(2S)-2-[(2-prop-2-enoxybenzoyl)amino]pentanoic acid
CID 107564143
bis(2-prop-2-enoxyphenyl)methanone
CID 54013636
N'-hexanoyl-2-prop-2-enoxybenzohydrazide
CID 4953986
tert-butyl N-[(2-prop-2-enoxybenzoyl)amino]carbamate
CID 137320522
N'-(4-tert-butylbenzoyl)-2-prop-2-enoxybenzohydrazide
CID 4929142
N'-(2-propan-2-yloxybenzoyl)-2-prop-2-enoxybenzohydrazide
CID 17045713

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[(2-prop-2-enoxybenzoyl)amino]butanoic acid?
The IUPAC name of 2-ethyl-2-[(2-prop-2-enoxybenzoyl)amino]butanoic acid (CID 79813929) is 2-ethyl-2-[(2-prop-2-enoxybenzoyl)amino]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[(2-prop-2-enoxybenzoyl)amino]butanoic acid?
The canonical SMILES for 2-ethyl-2-[(2-prop-2-enoxybenzoyl)amino]butanoic acid is C=CCOc1ccccc1C(=O)NC(CC)(CC)C(=O)O.
What is the InChIKey of 2-ethyl-2-[(2-prop-2-enoxybenzoyl)amino]butanoic acid?
The InChIKey is HFUNONHWSSZXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-4-11-21-13-10-8-7-9-12(13)14(18)17-16(5-2,6-3)15(19)20/h4,7-10H,1,5-6,11H2,2-3H3,(H,17,18)(H,19,20).
What are the key properties of 2-ethyl-2-[(2-prop-2-enoxybenzoyl)amino]butanoic acid?
2-ethyl-2-[(2-prop-2-enoxybenzoyl)amino]butanoic acid has a molecular weight of 291.35 g/mol, XLogP of 2.62, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[(2-prop-2-enoxybenzoyl)amino]butanoic acid is sourced from PubChem (CID 79813929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).