(2S)-2-amino-3-methyl-N-(3-prop-2-enoxyphenyl)butanamide

C14H20N2O2 — CID 39350922

IUPAC(2S)-2-amino-3-methyl-N-(3-prop-2-enoxyphenyl)butanamide
SMILESC=CCOc1cccc(NC(=O)[C@@H](N)C(C)C)c1
InChIInChI=1S/C14H20N2O2/c1-4-8-18-12-7-5-6-11(9-12)16-14(17)13(15)10(2)3/h4-7,9-10,13H,1,8,15H2,2-3H3,(H,16,17)/t13-/m0/s1
InChIKeyUGAVHHYSZFFGET-ZDUSSCGKSA-N
MW248.33 g/mol
LogP2.17
Rot. Bonds6

About (2S)-2-amino-3-methyl-N-(3-prop-2-enoxyphenyl)butanamide

(2S)-2-amino-3-methyl-N-(3-prop-2-enoxyphenyl)butanamide (PubChem CID 39350922) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-N-(3-prop-2-enoxyphenyl)butanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-methyl-N-(3-prop-2-enoxyphenyl)butanamide
PubChem CID39350922
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name(2S)-2-amino-3-methyl-N-(3-prop-2-enoxyphenyl)butanamide
SMILESC=CCOc1cccc(NC(=O)[C@@H](N)C(C)C)c1
InChIInChI=1S/C14H20N2O2/c1-4-8-18-12-7-5-6-11(9-12)16-14(17)13(15)10(2)3/h4-7,9-10,13H,1,8,15H2,2-3H3,(H,16,17)/t13-/m0/s1
InChIKeyUGAVHHYSZFFGET-ZDUSSCGKSA-N
XLogP2.17
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.17
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-amino-3-methyl-N-(4-prop-2-enoxyphenyl)butanamide
CID 112501590
2-amino-3-methyl-N-[3-(2-methylpropoxy)phenyl]butanamide;hydrochloride
CID 119284740
(2S)-2-amino-3-methyl-N-[3-(2-methylpropoxy)phenyl]butanamide;hydrochloride
CID 119284742
2-amino-N-[3-(2-amino-2-oxoethoxy)phenyl]-3-methylbutanamide;hydrochloride
CID 119277909
2-amino-N-[3-(cyanomethoxy)phenyl]-3-methylbutanamide
CID 43708782
4-amino-N-(3-prop-2-enoxyphenyl)pentanamide
CID 120561225
2-amino-N-[3-(3-cyanopropoxy)phenyl]-3-methylbutanamide
CID 60927001
(2R)-2-amino-N-(3-butan-2-yloxyphenyl)-3-methylbutanamide
CID 79013272
(2S)-2-amino-N-[3-(difluoromethoxy)phenyl]-3-methylbutanamide
CID 61178920
2-(4-methylphenoxy)-N-(3-prop-2-enoxyphenyl)propanamide
CID 17086700
(2R)-2-(4-chlorophenoxy)-N-(3-prop-2-enoxyphenyl)propanamide
CID 26239058
2-methyl-N-[3-[[2-oxo-2-(3-prop-2-enoxyanilino)ethyl]amino]phenyl]propanamide
CID 54831765

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-N-(3-prop-2-enoxyphenyl)butanamide?
The IUPAC name of (2S)-2-amino-3-methyl-N-(3-prop-2-enoxyphenyl)butanamide (CID 39350922) is (2S)-2-amino-3-methyl-N-(3-prop-2-enoxyphenyl)butanamide.
What is the SMILES notation for (2S)-2-amino-3-methyl-N-(3-prop-2-enoxyphenyl)butanamide?
The canonical SMILES for (2S)-2-amino-3-methyl-N-(3-prop-2-enoxyphenyl)butanamide is C=CCOc1cccc(NC(=O)[C@@H](N)C(C)C)c1.
What is the InChIKey of (2S)-2-amino-3-methyl-N-(3-prop-2-enoxyphenyl)butanamide?
The InChIKey is UGAVHHYSZFFGET-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-4-8-18-12-7-5-6-11(9-12)16-14(17)13(15)10(2)3/h4-7,9-10,13H,1,8,15H2,2-3H3,(H,16,17)/t13-/m0/s1.
What are the key properties of (2S)-2-amino-3-methyl-N-(3-prop-2-enoxyphenyl)butanamide?
(2S)-2-amino-3-methyl-N-(3-prop-2-enoxyphenyl)butanamide has a molecular weight of 248.33 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methyl-N-(3-prop-2-enoxyphenyl)butanamide is sourced from PubChem (CID 39350922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).