2-amino-3-(3-ethynylanilino)propanoic acid

C11H12N2O2 — CID 103230642

IUPAC2-amino-3-(3-ethynylanilino)propanoic acid
SMILESC#Cc1cccc(NCC(N)C(=O)O)c1
InChIInChI=1S/C11H12N2O2/c1-2-8-4-3-5-9(6-8)13-7-10(12)11(14)15/h1,3-6,10,13H,7,12H2,(H,14,15)
InChIKeyNZQRXGCYZTULDA-UHFFFAOYSA-N
MW204.23 g/mol
LogP0.49
Rot. Bonds4

About 2-amino-3-(3-ethynylanilino)propanoic acid

2-amino-3-(3-ethynylanilino)propanoic acid (PubChem CID 103230642) has the molecular formula C11H12N2O2 and a molecular weight of 204.23 g/mol. Its IUPAC name is 2-amino-3-(3-ethynylanilino)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(3-ethynylanilino)propanoic acid
PubChem CID103230642
Molecular FormulaC11H12N2O2
Molecular Weight204.23 g/mol
Exact Mass204.09
IUPAC Name2-amino-3-(3-ethynylanilino)propanoic acid
SMILESC#Cc1cccc(NCC(N)C(=O)O)c1
InChIInChI=1S/C11H12N2O2/c1-2-8-4-3-5-9(6-8)13-7-10(12)11(14)15/h1,3-6,10,13H,7,12H2,(H,14,15)
InChIKeyNZQRXGCYZTULDA-UHFFFAOYSA-N
XLogP0.49
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-(3-chloroanilino)propanoic acid
CID 103234190
1-chloro-3-(3-ethynylanilino)propan-2-ol
CID 168636271
2-amino-3-[3-(dimethylamino)anilino]propanoic acid
CID 103260466
2-amino-3-(3-methoxyanilino)propanoic acid
CID 103234775
N'-(3-ethynylphenyl)-2-methylpropane-1,3-diamine
CID 130604392
3-(3-ethynylanilino)-2-hydroxy-2-methylpropanoic acid
CID 104643569
(2R)-2-[[2-(3-ethynylanilino)acetyl]amino]-N-methyl-2-phenylacetamide
CID 97228242
2-(3-ethynylanilino)butanoic acid
CID 64669723
2-amino-N-(3-ethynylphenyl)-4-methylpentanamide
CID 24698325
3-(3-ethynylanilino)-N-propan-2-ylpropanamide
CID 62624986
(2S)-4-amino-2-[(3-ethynylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 63715899
3-(3-ethynylanilino)-2-methylpropanenitrile
CID 43174881

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3-ethynylanilino)propanoic acid?
The IUPAC name of 2-amino-3-(3-ethynylanilino)propanoic acid (CID 103230642) is 2-amino-3-(3-ethynylanilino)propanoic acid.
What is the SMILES notation for 2-amino-3-(3-ethynylanilino)propanoic acid?
The canonical SMILES for 2-amino-3-(3-ethynylanilino)propanoic acid is C#Cc1cccc(NCC(N)C(=O)O)c1.
What is the InChIKey of 2-amino-3-(3-ethynylanilino)propanoic acid?
The InChIKey is NZQRXGCYZTULDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2/c1-2-8-4-3-5-9(6-8)13-7-10(12)11(14)15/h1,3-6,10,13H,7,12H2,(H,14,15).
What are the key properties of 2-amino-3-(3-ethynylanilino)propanoic acid?
2-amino-3-(3-ethynylanilino)propanoic acid has a molecular weight of 204.23 g/mol, XLogP of 0.49, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3-ethynylanilino)propanoic acid is sourced from PubChem (CID 103230642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).