(2R)-2-[[2-(prop-2-ynylamino)acetyl]amino]butanoic acid

C9H14N2O3 — CID 79272201

IUPAC(2R)-2-[[2-(prop-2-ynylamino)acetyl]amino]butanoic acid
SMILESC#CCNCC(=O)N[C@H](CC)C(=O)O
InChIInChI=1S/C9H14N2O3/c1-3-5-10-6-8(12)11-7(4-2)9(13)14/h1,7,10H,4-6H2,2H3,(H,11,12)(H,13,14)/t7-/m1/s1
InChIKeyVWUVADMCMVAPQB-SSDOTTSWSA-N
MW198.22 g/mol
LogP-0.81
Rot. Bonds6

About (2R)-2-[[2-(prop-2-ynylamino)acetyl]amino]butanoic acid

(2R)-2-[[2-(prop-2-ynylamino)acetyl]amino]butanoic acid (PubChem CID 79272201) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is (2R)-2-[[2-(prop-2-ynylamino)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-(prop-2-ynylamino)acetyl]amino]butanoic acid
PubChem CID79272201
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name(2R)-2-[[2-(prop-2-ynylamino)acetyl]amino]butanoic acid
SMILESC#CCNCC(=O)N[C@H](CC)C(=O)O
InChIInChI=1S/C9H14N2O3/c1-3-5-10-6-8(12)11-7(4-2)9(13)14/h1,7,10H,4-6H2,2H3,(H,11,12)(H,13,14)/t7-/m1/s1
InChIKeyVWUVADMCMVAPQB-SSDOTTSWSA-N
XLogP-0.81
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 5-0.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(prop-2-ynylamino)acetyl]amino]butanoic acid?
The IUPAC name of (2R)-2-[[2-(prop-2-ynylamino)acetyl]amino]butanoic acid (CID 79272201) is (2R)-2-[[2-(prop-2-ynylamino)acetyl]amino]butanoic acid.
What is the SMILES notation for (2R)-2-[[2-(prop-2-ynylamino)acetyl]amino]butanoic acid?
The canonical SMILES for (2R)-2-[[2-(prop-2-ynylamino)acetyl]amino]butanoic acid is C#CCNCC(=O)N[C@H](CC)C(=O)O.
What is the InChIKey of (2R)-2-[[2-(prop-2-ynylamino)acetyl]amino]butanoic acid?
The InChIKey is VWUVADMCMVAPQB-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-3-5-10-6-8(12)11-7(4-2)9(13)14/h1,7,10H,4-6H2,2H3,(H,11,12)(H,13,14)/t7-/m1/s1.
What are the key properties of (2R)-2-[[2-(prop-2-ynylamino)acetyl]amino]butanoic acid?
(2R)-2-[[2-(prop-2-ynylamino)acetyl]amino]butanoic acid has a molecular weight of 198.22 g/mol, XLogP of -0.81, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(prop-2-ynylamino)acetyl]amino]butanoic acid is sourced from PubChem (CID 79272201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).