3-methyl-2-(prop-2-ynylcarbamoylamino)butanoic acid

C9H14N2O3 — CID 24703795

IUPAC3-methyl-2-(prop-2-ynylcarbamoylamino)butanoic acid
SMILESC#CCNC(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C9H14N2O3/c1-4-5-10-9(14)11-7(6(2)3)8(12)13/h1,6-7H,5H2,2-3H3,(H,12,13)(H2,10,11,14)
InChIKeyWPEGOROQIXCGNB-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.03
Rot. Bonds4

About 3-methyl-2-(prop-2-ynylcarbamoylamino)butanoic acid

3-methyl-2-(prop-2-ynylcarbamoylamino)butanoic acid (PubChem CID 24703795) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is 3-methyl-2-(prop-2-ynylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(prop-2-ynylcarbamoylamino)butanoic acid
PubChem CID24703795
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name3-methyl-2-(prop-2-ynylcarbamoylamino)butanoic acid
SMILESC#CCNC(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C9H14N2O3/c1-4-5-10-9(14)11-7(6(2)3)8(12)13/h1,6-7H,5H2,2-3H3,(H,12,13)(H2,10,11,14)
InChIKeyWPEGOROQIXCGNB-UHFFFAOYSA-N
XLogP0.03
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-methyl-2-(pent-4-yn-2-ylcarbamoylamino)butanoic acid
CID 104864351
1-propan-2-yl-3-prop-2-ynylurea
CID 14344955
(2S)-2-(2,3-dimethylbutylcarbamoylamino)-3-methylbutanoic acid
CID 64598628
(2R)-2-[(2-amino-2-oxoethyl)carbamoylamino]-3-methylbutanoic acid
CID 30071784
2-(2,2-difluoroethylcarbamoylamino)-3-methylbutanoic acid
CID 115408104
(2S)-2-[(2-amino-2-oxoethyl)carbamoylamino]-3-methylbutanoic acid
CID 30071787
(2R)-3-hydroxy-2-(prop-2-ynylcarbamoylamino)propanoic acid
CID 80751293
3-methyl-2-(prop-2-enylcarbamoylamino)butanoic acid
CID 3947242
(2R)-3-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid
CID 79010445
2-(prop-2-ynylcarbamoylamino)pentanoic acid
CID 24704064
(2S)-3-methyl-2-[3-(methylamino)propylcarbamoylamino]butanoic acid
CID 61404306
(2S)-2-(3-aminopropylcarbamoylamino)-3-methylbutanoic acid
CID 62275364

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(prop-2-ynylcarbamoylamino)butanoic acid?
The IUPAC name of 3-methyl-2-(prop-2-ynylcarbamoylamino)butanoic acid (CID 24703795) is 3-methyl-2-(prop-2-ynylcarbamoylamino)butanoic acid.
What is the SMILES notation for 3-methyl-2-(prop-2-ynylcarbamoylamino)butanoic acid?
The canonical SMILES for 3-methyl-2-(prop-2-ynylcarbamoylamino)butanoic acid is C#CCNC(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 3-methyl-2-(prop-2-ynylcarbamoylamino)butanoic acid?
The InChIKey is WPEGOROQIXCGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-4-5-10-9(14)11-7(6(2)3)8(12)13/h1,6-7H,5H2,2-3H3,(H,12,13)(H2,10,11,14).
What are the key properties of 3-methyl-2-(prop-2-ynylcarbamoylamino)butanoic acid?
3-methyl-2-(prop-2-ynylcarbamoylamino)butanoic acid has a molecular weight of 198.22 g/mol, XLogP of 0.03, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(prop-2-ynylcarbamoylamino)butanoic acid is sourced from PubChem (CID 24703795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).