2-[(2-amino-2-phenylacetyl)-prop-2-ynylamino]acetic acid

C13H14N2O3 — CID 79273974

IUPAC2-[(2-amino-2-phenylacetyl)-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)C(N)c1ccccc1
InChIInChI=1S/C13H14N2O3/c1-2-8-15(9-11(16)17)13(18)12(14)10-6-4-3-5-7-10/h1,3-7,12H,8-9,14H2,(H,16,17)
InChIKeyNFKVLYVUPGIHDL-UHFFFAOYSA-N
MW246.27 g/mol
LogP0.23
Rot. Bonds5

About 2-[(2-amino-2-phenylacetyl)-prop-2-ynylamino]acetic acid

2-[(2-amino-2-phenylacetyl)-prop-2-ynylamino]acetic acid (PubChem CID 79273974) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 2-[(2-amino-2-phenylacetyl)-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[(2-amino-2-phenylacetyl)-prop-2-ynylamino]acetic acid
PubChem CID79273974
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name2-[(2-amino-2-phenylacetyl)-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)C(N)c1ccccc1
InChIInChI=1S/C13H14N2O3/c1-2-8-15(9-11(16)17)13(18)12(14)10-6-4-3-5-7-10/h1,3-7,12H,8-9,14H2,(H,16,17)
InChIKeyNFKVLYVUPGIHDL-UHFFFAOYSA-N
XLogP0.23
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2S)-2-amino-3-phenylpropanoyl]-prop-2-ynylamino]acetic acid
CID 79274998
(2S)-2-amino-N-methyl-2-phenyl-N-prop-2-ynylacetamide
CID 104898271
2-[[(2S)-2-amino-2-phenylacetyl]-(cyclopropylmethyl)amino]acetic acid
CID 103869512
2-[[(2R)-2-amino-2-phenylacetyl]-(2-methoxyethyl)amino]acetic acid
CID 79272062
2-amino-N-ethyl-2-(4-methylphenyl)-N-prop-2-ynylacetamide
CID 114172115
2-[[2-(2-hydroxyphenyl)acetyl]-prop-2-ynylamino]acetic acid
CID 80741246
(2S)-2-amino-N,N-bis(2-methylpropyl)-2-phenylacetamide
CID 104897188
3-[(2-amino-2-phenylacetyl)-ethylamino]propanoic acid
CID 55060067
N,N-bis(prop-2-ynyl)benzamide
CID 11790147
2-[(2-aminoacetyl)-prop-2-ynylamino]acetic acid
CID 79275320
2-[[2-[(2-bromobenzoyl)amino]acetyl]-prop-2-ynylamino]acetic acid
CID 79271583
2-[prop-2-ynyl-(2-pyridin-2-ylacetyl)amino]acetic acid
CID 79274079

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-2-phenylacetyl)-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[(2-amino-2-phenylacetyl)-prop-2-ynylamino]acetic acid (CID 79273974) is 2-[(2-amino-2-phenylacetyl)-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[(2-amino-2-phenylacetyl)-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[(2-amino-2-phenylacetyl)-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)C(=O)C(N)c1ccccc1.
What is the InChIKey of 2-[(2-amino-2-phenylacetyl)-prop-2-ynylamino]acetic acid?
The InChIKey is NFKVLYVUPGIHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-2-8-15(9-11(16)17)13(18)12(14)10-6-4-3-5-7-10/h1,3-7,12H,8-9,14H2,(H,16,17).
What are the key properties of 2-[(2-amino-2-phenylacetyl)-prop-2-ynylamino]acetic acid?
2-[(2-amino-2-phenylacetyl)-prop-2-ynylamino]acetic acid has a molecular weight of 246.27 g/mol, XLogP of 0.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-2-phenylacetyl)-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79273974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).