2-methyl-3-[[2-(prop-2-ynylamino)acetyl]amino]propanoic acid

C9H14N2O3 — CID 79272524

IUPAC2-methyl-3-[[2-(prop-2-ynylamino)acetyl]amino]propanoic acid
SMILESC#CCNCC(=O)NCC(C)C(=O)O
InChIInChI=1S/C9H14N2O3/c1-3-4-10-6-8(12)11-5-7(2)9(13)14/h1,7,10H,4-6H2,2H3,(H,11,12)(H,13,14)
InChIKeyJFBPHNQNEYGMOQ-UHFFFAOYSA-N
MW198.22 g/mol
LogP-0.95
Rot. Bonds6

About 2-methyl-3-[[2-(prop-2-ynylamino)acetyl]amino]propanoic acid

2-methyl-3-[[2-(prop-2-ynylamino)acetyl]amino]propanoic acid (PubChem CID 79272524) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is 2-methyl-3-[[2-(prop-2-ynylamino)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[[2-(prop-2-ynylamino)acetyl]amino]propanoic acid
PubChem CID79272524
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name2-methyl-3-[[2-(prop-2-ynylamino)acetyl]amino]propanoic acid
SMILESC#CCNCC(=O)NCC(C)C(=O)O
InChIInChI=1S/C9H14N2O3/c1-3-4-10-6-8(12)11-5-7(2)9(13)14/h1,7,10H,4-6H2,2H3,(H,11,12)(H,13,14)
InChIKeyJFBPHNQNEYGMOQ-UHFFFAOYSA-N
XLogP-0.95
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 ≤ 5-0.95
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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Related Compounds

2-[[[2-(prop-2-ynylamino)acetyl]amino]methyl]butanoic acid
CID 79270508
N-(2-aminoethyl)-2-(prop-2-ynylamino)acetamide
CID 79287786
3-[[2-(cyclopropylmethylamino)acetyl]amino]-2-methylpropanoic acid
CID 62675197
2-methyl-6-[[2-(prop-2-ynylamino)acetyl]amino]heptanoic acid
CID 79271455
(2R)-2-[[2-(prop-2-ynylamino)acetyl]amino]butanoic acid
CID 79272201
N-[2-(methylamino)-2-oxoethyl]-2-(prop-2-ynylamino)acetamide
CID 78912839
3-[[2-(butan-2-ylamino)acetyl]amino]-2-methylpropanoic acid
CID 62675191
3-[(2-aminoacetyl)amino]-2-methylpropanoic acid
CID 62675013
N-(2-acetamidoethyl)-2-(prop-2-ynylamino)acetamide
CID 112722327
2-(prop-2-ynylamino)acetic acid
CID 88693817
5-methyl-4-[2-[[2-(prop-2-ynylamino)acetyl]amino]ethyl]hexanoic acid
CID 79272358
N-(3-propan-2-yloxypropyl)-2-(prop-2-ynylamino)acetamide
CID 112722354

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[[2-(prop-2-ynylamino)acetyl]amino]propanoic acid?
The IUPAC name of 2-methyl-3-[[2-(prop-2-ynylamino)acetyl]amino]propanoic acid (CID 79272524) is 2-methyl-3-[[2-(prop-2-ynylamino)acetyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[[2-(prop-2-ynylamino)acetyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[[2-(prop-2-ynylamino)acetyl]amino]propanoic acid is C#CCNCC(=O)NCC(C)C(=O)O.
What is the InChIKey of 2-methyl-3-[[2-(prop-2-ynylamino)acetyl]amino]propanoic acid?
The InChIKey is JFBPHNQNEYGMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-3-4-10-6-8(12)11-5-7(2)9(13)14/h1,7,10H,4-6H2,2H3,(H,11,12)(H,13,14).
What are the key properties of 2-methyl-3-[[2-(prop-2-ynylamino)acetyl]amino]propanoic acid?
2-methyl-3-[[2-(prop-2-ynylamino)acetyl]amino]propanoic acid has a molecular weight of 198.22 g/mol, XLogP of -0.95, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[[2-(prop-2-ynylamino)acetyl]amino]propanoic acid is sourced from PubChem (CID 79272524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).