(2S)-2-amino-N-but-3-enyl-3-methylbutanamide

C9H18N2O — CID 104861330

IUPAC(2S)-2-amino-N-but-3-enyl-3-methylbutanamide
SMILESC=CCCNC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C9H18N2O/c1-4-5-6-11-9(12)8(10)7(2)3/h4,7-8H,1,5-6,10H2,2-3H3,(H,11,12)/t8-/m0/s1
InChIKeyVLKSAEXGKPETFB-QMMMGPOBSA-N
MW170.26 g/mol
LogP0.66
Rot. Bonds5

About (2S)-2-amino-N-but-3-enyl-3-methylbutanamide

(2S)-2-amino-N-but-3-enyl-3-methylbutanamide (PubChem CID 104861330) has the molecular formula C9H18N2O and a molecular weight of 170.26 g/mol. Its IUPAC name is (2S)-2-amino-N-but-3-enyl-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-but-3-enyl-3-methylbutanamide
PubChem CID104861330
Molecular FormulaC9H18N2O
Molecular Weight170.26 g/mol
Exact Mass170.14
IUPAC Name(2S)-2-amino-N-but-3-enyl-3-methylbutanamide
SMILESC=CCCNC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C9H18N2O/c1-4-5-6-11-9(12)8(10)7(2)3/h4,7-8H,1,5-6,10H2,2-3H3,(H,11,12)/t8-/m0/s1
InChIKeyVLKSAEXGKPETFB-QMMMGPOBSA-N
XLogP0.66
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.26
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-but-3-enyl-2-methylpropanamide
CID 3434507
N-but-3-enyl-2-sulfanylpropanamide
CID 107035126
2-bromo-N-but-3-enylpropanamide
CID 107905743
(2S)-2-amino-N-[8-[[(2S)-2-amino-3-methylbutanoyl]amino]octyl]-3-methylbutanamide
CID 101248769
2-amino-3-methyl-N-propylbutanamide;ethane
CID 143224871
(2R)-2-amino-N-(3-amino-3-oxopropyl)-3-methylbutanamide
CID 79011495
(2S)-2-amino-N-butyl-3-methylbutan(15N)amide
CID 158456312
(2R)-2-amino-3-methyl-N-(2-methylprop-2-enyl)butanamide
CID 104940094
ethenyl 2-[(2-amino-3-methylbutanoyl)amino]acetate
CID 178083422
(2R)-2-amino-N-(2-but-3-enoxyethyl)propanamide
CID 106398122
2-amino-3-methyl-N-(2-methylpropyl)butanamide
CID 19602466
(2R)-2-amino-3-methyl-N-(2-propan-2-yloxyethyl)butanamide
CID 104761131

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-but-3-enyl-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-but-3-enyl-3-methylbutanamide (CID 104861330) is (2S)-2-amino-N-but-3-enyl-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-but-3-enyl-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-but-3-enyl-3-methylbutanamide is C=CCCNC(=O)[C@@H](N)C(C)C.
What is the InChIKey of (2S)-2-amino-N-but-3-enyl-3-methylbutanamide?
The InChIKey is VLKSAEXGKPETFB-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H18N2O/c1-4-5-6-11-9(12)8(10)7(2)3/h4,7-8H,1,5-6,10H2,2-3H3,(H,11,12)/t8-/m0/s1.
What are the key properties of (2S)-2-amino-N-but-3-enyl-3-methylbutanamide?
(2S)-2-amino-N-but-3-enyl-3-methylbutanamide has a molecular weight of 170.26 g/mol, XLogP of 0.66, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-but-3-enyl-3-methylbutanamide is sourced from PubChem (CID 104861330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).