2-[(4-amino-3-iodobenzoyl)-prop-2-ynylamino]acetic acid

C12H11IN2O3 — CID 112750881

IUPAC2-[(4-amino-3-iodobenzoyl)-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)c1ccc(N)c(I)c1
InChIInChI=1S/C12H11IN2O3/c1-2-5-15(7-11(16)17)12(18)8-3-4-10(14)9(13)6-8/h1,3-4,6H,5,7,14H2,(H,16,17)
InChIKeyNLHYMSVEIBEXBL-UHFFFAOYSA-N
MW358.14 g/mol
LogP1.03
Rot. Bonds4

About 2-[(4-amino-3-iodobenzoyl)-prop-2-ynylamino]acetic acid

2-[(4-amino-3-iodobenzoyl)-prop-2-ynylamino]acetic acid (PubChem CID 112750881) has the molecular formula C12H11IN2O3 and a molecular weight of 358.14 g/mol. Its IUPAC name is 2-[(4-amino-3-iodobenzoyl)-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-amino-3-iodobenzoyl)-prop-2-ynylamino]acetic acid
PubChem CID112750881
Molecular FormulaC12H11IN2O3
Molecular Weight358.14 g/mol
Exact Mass357.98
IUPAC Name2-[(4-amino-3-iodobenzoyl)-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)c1ccc(N)c(I)c1
InChIInChI=1S/C12H11IN2O3/c1-2-5-15(7-11(16)17)12(18)8-3-4-10(14)9(13)6-8/h1,3-4,6H,5,7,14H2,(H,16,17)
InChIKeyNLHYMSVEIBEXBL-UHFFFAOYSA-N
XLogP1.03
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.14
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(aminomethyl)benzoyl]-prop-2-ynylamino]acetic acid
CID 79273984
2-[(3,5-dibromobenzoyl)-prop-2-ynylamino]acetic acid
CID 107971562
2-[(4-bromo-3-nitrobenzoyl)-prop-2-ynylamino]acetic acid
CID 79273777
N-ethyl-3-hydroxy-4-iodo-N-prop-2-ynylbenzamide
CID 104627858
2-[(4-propoxybenzoyl)-prop-2-ynylamino]acetic acid
CID 79279952
2-[[4-(propan-2-yloxymethyl)benzoyl]-prop-2-ynylamino]acetic acid
CID 79271757
2-[(2,5-dimethylbenzoyl)-prop-2-ynylamino]acetic acid
CID 79280095
2-[(5-chloro-4-iodo-2-methoxybenzoyl)-prop-2-ynylamino]acetic acid
CID 79273925
2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]-prop-2-ynylamino]acetic acid
CID 79278669
2-[3-(4-aminophenyl)propanoyl-prop-2-ynylamino]acetic acid
CID 115341560
N,N-bis(prop-2-ynyl)benzamide
CID 11790147
2-[(4-carbamoylphenyl)carbamoyl-prop-2-ynylamino]acetic acid
CID 79284203

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-3-iodobenzoyl)-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[(4-amino-3-iodobenzoyl)-prop-2-ynylamino]acetic acid (CID 112750881) is 2-[(4-amino-3-iodobenzoyl)-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[(4-amino-3-iodobenzoyl)-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[(4-amino-3-iodobenzoyl)-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)C(=O)c1ccc(N)c(I)c1.
What is the InChIKey of 2-[(4-amino-3-iodobenzoyl)-prop-2-ynylamino]acetic acid?
The InChIKey is NLHYMSVEIBEXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11IN2O3/c1-2-5-15(7-11(16)17)12(18)8-3-4-10(14)9(13)6-8/h1,3-4,6H,5,7,14H2,(H,16,17).
What are the key properties of 2-[(4-amino-3-iodobenzoyl)-prop-2-ynylamino]acetic acid?
2-[(4-amino-3-iodobenzoyl)-prop-2-ynylamino]acetic acid has a molecular weight of 358.14 g/mol, XLogP of 1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-3-iodobenzoyl)-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 112750881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).