2-[[4-(aminomethyl)benzoyl]-prop-2-ynylamino]acetic acid

C13H14N2O3 — CID 79273984

IUPAC2-[[4-(aminomethyl)benzoyl]-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)c1ccc(CN)cc1
InChIInChI=1S/C13H14N2O3/c1-2-7-15(9-12(16)17)13(18)11-5-3-10(8-14)4-6-11/h1,3-6H,7-9,14H2,(H,16,17)
InChIKeyBUJWPKXXCCUDAN-UHFFFAOYSA-N
MW246.27 g/mol
LogP0.31
Rot. Bonds5

About 2-[[4-(aminomethyl)benzoyl]-prop-2-ynylamino]acetic acid

2-[[4-(aminomethyl)benzoyl]-prop-2-ynylamino]acetic acid (PubChem CID 79273984) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 2-[[4-(aminomethyl)benzoyl]-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-(aminomethyl)benzoyl]-prop-2-ynylamino]acetic acid
PubChem CID79273984
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name2-[[4-(aminomethyl)benzoyl]-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)c1ccc(CN)cc1
InChIInChI=1S/C13H14N2O3/c1-2-7-15(9-12(16)17)13(18)11-5-3-10(8-14)4-6-11/h1,3-6H,7-9,14H2,(H,16,17)
InChIKeyBUJWPKXXCCUDAN-UHFFFAOYSA-N
XLogP0.31
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 ≤ 50.31
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-[[4-(propan-2-yloxymethyl)benzoyl]-prop-2-ynylamino]acetic acid
CID 79271757
2-[(4-amino-3-iodobenzoyl)-prop-2-ynylamino]acetic acid
CID 112750881
2-[(4-propoxybenzoyl)-prop-2-ynylamino]acetic acid
CID 79279952
2-[(3,5-dibromobenzoyl)-prop-2-ynylamino]acetic acid
CID 107971562
N,N-bis(prop-2-ynyl)benzamide
CID 11790147
2-[(4-bromo-3-nitrobenzoyl)-prop-2-ynylamino]acetic acid
CID 79273777
2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]-prop-2-ynylamino]acetic acid
CID 79278669
2-[(2-aminoacetyl)-prop-2-ynylamino]acetic acid
CID 79275320
2-[3-(4-aminophenyl)propanoyl-prop-2-ynylamino]acetic acid
CID 115341560
2-[(1-methylpyrazole-3-carbonyl)-prop-2-ynylamino]acetic acid
CID 103116999
2-[(4-carbamoylphenyl)carbamoyl-prop-2-ynylamino]acetic acid
CID 79284203
2-[(3-bromothiophene-2-carbonyl)-prop-2-ynylamino]acetic acid
CID 79275282

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(aminomethyl)benzoyl]-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[[4-(aminomethyl)benzoyl]-prop-2-ynylamino]acetic acid (CID 79273984) is 2-[[4-(aminomethyl)benzoyl]-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[[4-(aminomethyl)benzoyl]-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[[4-(aminomethyl)benzoyl]-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)C(=O)c1ccc(CN)cc1.
What is the InChIKey of 2-[[4-(aminomethyl)benzoyl]-prop-2-ynylamino]acetic acid?
The InChIKey is BUJWPKXXCCUDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-2-7-15(9-12(16)17)13(18)11-5-3-10(8-14)4-6-11/h1,3-6H,7-9,14H2,(H,16,17).
What are the key properties of 2-[[4-(aminomethyl)benzoyl]-prop-2-ynylamino]acetic acid?
2-[[4-(aminomethyl)benzoyl]-prop-2-ynylamino]acetic acid has a molecular weight of 246.27 g/mol, XLogP of 0.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(aminomethyl)benzoyl]-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79273984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).