4-methyl-2-[[(3-prop-2-enoxypyridine-2-carbonyl)amino]methyl]pentanoic acid

C16H22N2O4 — CID 120528498

IUPAC4-methyl-2-[[(3-prop-2-enoxypyridine-2-carbonyl)amino]methyl]pentanoic acid
SMILESC=CCOc1cccnc1C(=O)NCC(CC(C)C)C(=O)O
InChIInChI=1S/C16H22N2O4/c1-4-8-22-13-6-5-7-17-14(13)15(19)18-10-12(16(20)21)9-11(2)3/h4-7,11-12H,1,8-10H2,2-3H3,(H,18,19)(H,20,21)
InChIKeyKQHHGNDXAMHTHP-UHFFFAOYSA-N
MW306.36 g/mol
LogP2.12
Rot. Bonds9

About 4-methyl-2-[[(3-prop-2-enoxypyridine-2-carbonyl)amino]methyl]pentanoic acid

4-methyl-2-[[(3-prop-2-enoxypyridine-2-carbonyl)amino]methyl]pentanoic acid (PubChem CID 120528498) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is 4-methyl-2-[[(3-prop-2-enoxypyridine-2-carbonyl)amino]methyl]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[[(3-prop-2-enoxypyridine-2-carbonyl)amino]methyl]pentanoic acid
PubChem CID120528498
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name4-methyl-2-[[(3-prop-2-enoxypyridine-2-carbonyl)amino]methyl]pentanoic acid
SMILESC=CCOc1cccnc1C(=O)NCC(CC(C)C)C(=O)O
InChIInChI=1S/C16H22N2O4/c1-4-8-22-13-6-5-7-17-14(13)15(19)18-10-12(16(20)21)9-11(2)3/h4-7,11-12H,1,8-10H2,2-3H3,(H,18,19)(H,20,21)
InChIKeyKQHHGNDXAMHTHP-UHFFFAOYSA-N
XLogP2.12
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl-3-[(3-propan-2-yloxypyridine-2-carbonyl)amino]propanoic acid
CID 120525138
4-methyl-2-[[[2-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]pentanoic acid
CID 120528438
2-[(2-methoxyphenyl)methyl]-3-[(3-propan-2-yloxypyridine-2-carbonyl)amino]propanoic acid
CID 120533126
N-(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)-3-prop-2-enoxypyridine-2-carboxamide
CID 86782237
4-methyl-2-[[[2-(trifluoromethylsulfanyl)pyridine-3-carbonyl]amino]methyl]pentanoic acid
CID 120528641
2-[ethyl-(3-prop-2-enoxypyridine-2-carbonyl)amino]acetic acid
CID 120519723
4-methyl-2-[[(4-pyridin-3-yloxybenzoyl)amino]methyl]pentanoic acid
CID 120528640
2-[[(2,6-dimethylbenzoyl)amino]methyl]-4-methylpentanoic acid
CID 103925730
4-methyl-2-[[[4-(propan-2-ylcarbamoyl)benzoyl]amino]methyl]pentanoic acid
CID 120528496
4-methyl-2-[[4-(2-methylphenoxy)butanoylamino]methyl]pentanoic acid
CID 119253595
(2S)-2-[[(5-chloropyridine-2-carbonyl)amino]methyl]-4-methylpentanoic acid
CID 124517125
2-[[(3,5-dimethoxy-4-methylbenzoyl)amino]methyl]-4-methylpentanoic acid
CID 119253434

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[(3-prop-2-enoxypyridine-2-carbonyl)amino]methyl]pentanoic acid?
The IUPAC name of 4-methyl-2-[[(3-prop-2-enoxypyridine-2-carbonyl)amino]methyl]pentanoic acid (CID 120528498) is 4-methyl-2-[[(3-prop-2-enoxypyridine-2-carbonyl)amino]methyl]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[[(3-prop-2-enoxypyridine-2-carbonyl)amino]methyl]pentanoic acid?
The canonical SMILES for 4-methyl-2-[[(3-prop-2-enoxypyridine-2-carbonyl)amino]methyl]pentanoic acid is C=CCOc1cccnc1C(=O)NCC(CC(C)C)C(=O)O.
What is the InChIKey of 4-methyl-2-[[(3-prop-2-enoxypyridine-2-carbonyl)amino]methyl]pentanoic acid?
The InChIKey is KQHHGNDXAMHTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-4-8-22-13-6-5-7-17-14(13)15(19)18-10-12(16(20)21)9-11(2)3/h4-7,11-12H,1,8-10H2,2-3H3,(H,18,19)(H,20,21).
What are the key properties of 4-methyl-2-[[(3-prop-2-enoxypyridine-2-carbonyl)amino]methyl]pentanoic acid?
4-methyl-2-[[(3-prop-2-enoxypyridine-2-carbonyl)amino]methyl]pentanoic acid has a molecular weight of 306.36 g/mol, XLogP of 2.12, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[(3-prop-2-enoxypyridine-2-carbonyl)amino]methyl]pentanoic acid is sourced from PubChem (CID 120528498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).