2-amino-3-methyl-N-prop-2-ynylbutanamide;carbamic acid

C9H17N3O3 — CID 174812403

IUPAC2-amino-3-methyl-N-prop-2-ynylbutanamide;carbamic acid
SMILESC#CCNC(=O)C(N)C(C)C.NC(=O)O
InChIInChI=1S/C8H14N2O.CH3NO2/c1-4-5-10-8(11)7(9)6(2)3;2-1(3)4/h1,6-7H,5,9H2,2-3H3,(H,10,11);2H2,(H,3,4)
InChIKeyYFZAEWYJCVYQEK-UHFFFAOYSA-N
MW215.25 g/mol
LogP-0.66
Rot. Bonds3

About 2-amino-3-methyl-N-prop-2-ynylbutanamide;carbamic acid

2-amino-3-methyl-N-prop-2-ynylbutanamide;carbamic acid (PubChem CID 174812403) has the molecular formula C9H17N3O3 and a molecular weight of 215.25 g/mol. Its IUPAC name is 2-amino-3-methyl-N-prop-2-ynylbutanamide;carbamic acid.

Molecular Properties

Compound Name2-amino-3-methyl-N-prop-2-ynylbutanamide;carbamic acid
PubChem CID174812403
Molecular FormulaC9H17N3O3
Molecular Weight215.25 g/mol
Exact Mass215.13
IUPAC Name2-amino-3-methyl-N-prop-2-ynylbutanamide;carbamic acid
SMILESC#CCNC(=O)C(N)C(C)C.NC(=O)O
InChIInChI=1S/C8H14N2O.CH3NO2/c1-4-5-10-8(11)7(9)6(2)3;2-1(3)4/h1,6-7H,5,9H2,2-3H3,(H,10,11);2H2,(H,3,4)
InChIKeyYFZAEWYJCVYQEK-UHFFFAOYSA-N
XLogP-0.66
TPSA118.44 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 5-0.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-(cyanomethyl)-3-methylbutanamide
CID 61253488
2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetic acid
CID 6993111
(2R)-2-amino-N-(3-amino-3-oxopropyl)-3-methylbutanamide
CID 79011495
2,4-dimethyl-N'-prop-2-ynylpentanediamide
CID 153419083
2-amino-3-methyl-N-(2-methylpropyl)butanamide
CID 19602466
(2S)-2-amino-N-[8-[[(2S)-2-amino-3-methylbutanoyl]amino]octyl]-3-methylbutanamide
CID 101248769
2-iodo-N-prop-2-ynylpropanamide
CID 64789120
methyl (2R)-2-methyl-3-oxo-3-(prop-2-ynylamino)propanoate
CID 124583347
3-amino-4-oxo-4-(prop-2-ynylamino)butanoic acid
CID 64895666
2-amino-3-methyl-N-propylbutanamide;ethane
CID 143224871
2-[[[(2R)-2-amino-3-methylbutanoyl]amino]methyl]-3-methylbutanoic acid
CID 79011963
(2S)-3-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-hydroxypropanoic acid
CID 107835890

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methyl-N-prop-2-ynylbutanamide;carbamic acid?
The IUPAC name of 2-amino-3-methyl-N-prop-2-ynylbutanamide;carbamic acid (CID 174812403) is 2-amino-3-methyl-N-prop-2-ynylbutanamide;carbamic acid.
What is the SMILES notation for 2-amino-3-methyl-N-prop-2-ynylbutanamide;carbamic acid?
The canonical SMILES for 2-amino-3-methyl-N-prop-2-ynylbutanamide;carbamic acid is C#CCNC(=O)C(N)C(C)C.NC(=O)O.
What is the InChIKey of 2-amino-3-methyl-N-prop-2-ynylbutanamide;carbamic acid?
The InChIKey is YFZAEWYJCVYQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O.CH3NO2/c1-4-5-10-8(11)7(9)6(2)3;2-1(3)4/h1,6-7H,5,9H2,2-3H3,(H,10,11);2H2,(H,3,4).
What are the key properties of 2-amino-3-methyl-N-prop-2-ynylbutanamide;carbamic acid?
2-amino-3-methyl-N-prop-2-ynylbutanamide;carbamic acid has a molecular weight of 215.25 g/mol, XLogP of -0.66, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methyl-N-prop-2-ynylbutanamide;carbamic acid is sourced from PubChem (CID 174812403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).