(2R)-2-(pent-1-yn-3-ylcarbamoylamino)propanoic acid

C9H14N2O3 — CID 106232347

IUPAC(2R)-2-(pent-1-yn-3-ylcarbamoylamino)propanoic acid
SMILESC#CC(CC)NC(=O)N[C@H](C)C(=O)O
InChIInChI=1S/C9H14N2O3/c1-4-7(5-2)11-9(14)10-6(3)8(12)13/h1,6-7H,5H2,2-3H3,(H,12,13)(H2,10,11,14)/t6-,7?/m1/s1
InChIKeyLRFFEAHHEKIDQU-ULUSZKPHSA-N
MW198.22 g/mol
LogP0.17
Rot. Bonds4

About (2R)-2-(pent-1-yn-3-ylcarbamoylamino)propanoic acid

(2R)-2-(pent-1-yn-3-ylcarbamoylamino)propanoic acid (PubChem CID 106232347) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is (2R)-2-(pent-1-yn-3-ylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name(2R)-2-(pent-1-yn-3-ylcarbamoylamino)propanoic acid
PubChem CID106232347
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name(2R)-2-(pent-1-yn-3-ylcarbamoylamino)propanoic acid
SMILESC#CC(CC)NC(=O)N[C@H](C)C(=O)O
InChIInChI=1S/C9H14N2O3/c1-4-7(5-2)11-9(14)10-6(3)8(12)13/h1,6-7H,5H2,2-3H3,(H,12,13)(H2,10,11,14)/t6-,7?/m1/s1
InChIKeyLRFFEAHHEKIDQU-ULUSZKPHSA-N
XLogP0.17
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 ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2R)-2-(pent-1-yn-3-ylcarbamoylamino)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-2-(pent-1-yn-3-ylcarbamoylamino)pentanoic acid
CID 106232104
3-hydroxy-2-(pent-1-yn-3-ylcarbamoylamino)butanoic acid
CID 106232070
(2R)-4-hydroxy-2-(pent-1-yn-3-ylcarbamoylamino)butanoic acid
CID 106232006
4-hydroxy-2-(pent-1-yn-3-ylcarbamoylamino)butanoic acid
CID 106232166
(2R)-4-methyl-2-(pent-1-yn-3-ylcarbamoylamino)pentanoic acid
CID 106232168
2-(pent-1-yn-3-ylcarbamoylamino)pent-4-ynoic acid
CID 106232328
(2S)-4-amino-4-oxo-2-(pent-1-yn-3-ylcarbamoylamino)butanoic acid
CID 106232197
2-(1-carboxyethylcarbamoylamino)propanoic acid
CID 14332788
(2S)-2-(pent-1-yn-3-ylcarbamoylamino)-2-phenylacetic acid
CID 106232134
2-ethyl-2-(pent-1-yn-3-ylcarbamoylamino)butanoic acid
CID 106232185
2-(2-methylpentan-3-ylcarbamoylamino)propanoic acid
CID 61470917
2-(2-ethylpent-4-ynoylamino)propanoic acid
CID 123783253

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(pent-1-yn-3-ylcarbamoylamino)propanoic acid?
The IUPAC name of (2R)-2-(pent-1-yn-3-ylcarbamoylamino)propanoic acid (CID 106232347) is (2R)-2-(pent-1-yn-3-ylcarbamoylamino)propanoic acid.
What is the SMILES notation for (2R)-2-(pent-1-yn-3-ylcarbamoylamino)propanoic acid?
The canonical SMILES for (2R)-2-(pent-1-yn-3-ylcarbamoylamino)propanoic acid is C#CC(CC)NC(=O)N[C@H](C)C(=O)O.
What is the InChIKey of (2R)-2-(pent-1-yn-3-ylcarbamoylamino)propanoic acid?
The InChIKey is LRFFEAHHEKIDQU-ULUSZKPHSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-4-7(5-2)11-9(14)10-6(3)8(12)13/h1,6-7H,5H2,2-3H3,(H,12,13)(H2,10,11,14)/t6-,7?/m1/s1.
What are the key properties of (2R)-2-(pent-1-yn-3-ylcarbamoylamino)propanoic acid?
(2R)-2-(pent-1-yn-3-ylcarbamoylamino)propanoic acid has a molecular weight of 198.22 g/mol, XLogP of 0.17, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(pent-1-yn-3-ylcarbamoylamino)propanoic acid is sourced from PubChem (CID 106232347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).