(2S)-3-methyl-2-[(2-prop-2-enoxybenzoyl)amino]pentanoic acid

C16H21NO4 — CID 61172917

IUPAC(2S)-3-methyl-2-[(2-prop-2-enoxybenzoyl)amino]pentanoic acid
SMILESC=CCOc1ccccc1C(=O)N[C@H](C(=O)O)C(C)CC
InChIInChI=1S/C16H21NO4/c1-4-10-21-13-9-7-6-8-12(13)15(18)17-14(16(19)20)11(3)5-2/h4,6-9,11,14H,1,5,10H2,2-3H3,(H,17,18)(H,19,20)/t11?,14-/m0/s1
InChIKeyYTDFDZUAEQTBAF-IAXJKZSUSA-N
MW291.35 g/mol
LogP2.48
Rot. Bonds8

About (2S)-3-methyl-2-[(2-prop-2-enoxybenzoyl)amino]pentanoic acid

(2S)-3-methyl-2-[(2-prop-2-enoxybenzoyl)amino]pentanoic acid (PubChem CID 61172917) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(2-prop-2-enoxybenzoyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[(2-prop-2-enoxybenzoyl)amino]pentanoic acid
PubChem CID61172917
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name(2S)-3-methyl-2-[(2-prop-2-enoxybenzoyl)amino]pentanoic acid
SMILESC=CCOc1ccccc1C(=O)N[C@H](C(=O)O)C(C)CC
InChIInChI=1S/C16H21NO4/c1-4-10-21-13-9-7-6-8-12(13)15(18)17-14(16(19)20)11(3)5-2/h4,6-9,11,14H,1,5,10H2,2-3H3,(H,17,18)(H,19,20)/t11?,14-/m0/s1
InChIKeyYTDFDZUAEQTBAF-IAXJKZSUSA-N
XLogP2.48
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 ≤ 52.48
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

(2S)-2-[(2-prop-2-enoxybenzoyl)amino]pentanoic acid
CID 107564143
N-(4-hydroxybutan-2-yl)-2-prop-2-enoxybenzamide
CID 113278524
(2S,3S)-3-methyl-2-[(2-methylsulfanylbenzoyl)amino]pentanoic acid
CID 61137536
N-(1-hydroxypentan-3-yl)-2-prop-2-enoxybenzamide
CID 115767251
5-[(2-prop-2-enoxybenzoyl)amino]hexanoic acid
CID 82845336
N-(2-ethylbutyl)-2-prop-2-enoxybenzamide
CID 115612991
N'-(2-propan-2-yloxybenzoyl)-2-prop-2-enoxybenzohydrazide
CID 17045713
N-[(2R)-2-(ethylamino)propyl]-2-prop-2-enoxybenzamide
CID 120651699
2-ethyl-2-[(2-prop-2-enoxybenzoyl)amino]butanoic acid
CID 79813929
(2S,3R)-3-hydroxy-2-[(2-phenylmethoxybenzoyl)amino]butanoic acid
CID 54368898
2-[(2-aminopyridine-3-carbonyl)amino]-3-methylpentanoic acid
CID 82546724
3-methyl-2-[(9-oxofluorene-4-carbonyl)amino]pentanoic acid
CID 4907234

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[(2-prop-2-enoxybenzoyl)amino]pentanoic acid?
The IUPAC name of (2S)-3-methyl-2-[(2-prop-2-enoxybenzoyl)amino]pentanoic acid (CID 61172917) is (2S)-3-methyl-2-[(2-prop-2-enoxybenzoyl)amino]pentanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[(2-prop-2-enoxybenzoyl)amino]pentanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[(2-prop-2-enoxybenzoyl)amino]pentanoic acid is C=CCOc1ccccc1C(=O)N[C@H](C(=O)O)C(C)CC.
What is the InChIKey of (2S)-3-methyl-2-[(2-prop-2-enoxybenzoyl)amino]pentanoic acid?
The InChIKey is YTDFDZUAEQTBAF-IAXJKZSUSA-N. The full InChI is InChI=1S/C16H21NO4/c1-4-10-21-13-9-7-6-8-12(13)15(18)17-14(16(19)20)11(3)5-2/h4,6-9,11,14H,1,5,10H2,2-3H3,(H,17,18)(H,19,20)/t11?,14-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[(2-prop-2-enoxybenzoyl)amino]pentanoic acid?
(2S)-3-methyl-2-[(2-prop-2-enoxybenzoyl)amino]pentanoic acid has a molecular weight of 291.35 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[(2-prop-2-enoxybenzoyl)amino]pentanoic acid is sourced from PubChem (CID 61172917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).