2-[[2-(4-carbamoylanilino)-2-oxoethyl]-prop-2-ynylamino]acetic acid

C14H15N3O4 — CID 79269757

IUPAC2-[[2-(4-carbamoylanilino)-2-oxoethyl]-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)CC(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C14H15N3O4/c1-2-7-17(9-13(19)20)8-12(18)16-11-5-3-10(4-6-11)14(15)21/h1,3-6H,7-9H2,(H2,15,21)(H,16,18)(H,19,20)
InChIKeySFDZAMKVRAFOJV-UHFFFAOYSA-N
MW289.29 g/mol
LogP-0.26
Rot. Bonds7

About 2-[[2-(4-carbamoylanilino)-2-oxoethyl]-prop-2-ynylamino]acetic acid

2-[[2-(4-carbamoylanilino)-2-oxoethyl]-prop-2-ynylamino]acetic acid (PubChem CID 79269757) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is 2-[[2-(4-carbamoylanilino)-2-oxoethyl]-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-(4-carbamoylanilino)-2-oxoethyl]-prop-2-ynylamino]acetic acid
PubChem CID79269757
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name2-[[2-(4-carbamoylanilino)-2-oxoethyl]-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)CC(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C14H15N3O4/c1-2-7-17(9-13(19)20)8-12(18)16-11-5-3-10(4-6-11)14(15)21/h1,3-6H,7-9H2,(H2,15,21)(H,16,18)(H,19,20)
InChIKeySFDZAMKVRAFOJV-UHFFFAOYSA-N
XLogP-0.26
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 5-0.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(4-carbamoylanilino)-2-oxoethyl]-ethylamino]acetic acid
CID 61012683
2-[(4-carbamoylphenyl)carbamoyl-prop-2-ynylamino]acetic acid
CID 79284203
2-[[2-(4-nitroanilino)-2-oxoethyl]-prop-2-ynylamino]acetic acid
CID 79272672
2-[[2-(3-methylanilino)-2-oxoethyl]-prop-2-ynylamino]acetic acid
CID 79284408
2-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]-prop-2-ynylamino]acetic acid
CID 79274703
4-[(3-amino-3-sulfanylidenepropanoyl)amino]benzamide
CID 28942422
2-[(4-carbamoylphenyl)methyl-(carboxymethyl)amino]acetic acid
CID 63645116
2-[[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl]-prop-2-ynylamino]acetic acid
CID 79283999
2-[2-[carboxymethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]ethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]acetic acid;zinc
CID 56659116
4-[[2-[(2-hydroxy-2-methylpropyl)-methylamino]acetyl]amino]benzamide
CID 78964466
2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid
CID 101102311
4-[[2-[[2-(2,5-dichloroanilino)-2-oxoethyl]-propylamino]acetyl]amino]benzamide
CID 2541352

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-carbamoylanilino)-2-oxoethyl]-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[[2-(4-carbamoylanilino)-2-oxoethyl]-prop-2-ynylamino]acetic acid (CID 79269757) is 2-[[2-(4-carbamoylanilino)-2-oxoethyl]-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[[2-(4-carbamoylanilino)-2-oxoethyl]-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[[2-(4-carbamoylanilino)-2-oxoethyl]-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)CC(=O)Nc1ccc(C(N)=O)cc1.
What is the InChIKey of 2-[[2-(4-carbamoylanilino)-2-oxoethyl]-prop-2-ynylamino]acetic acid?
The InChIKey is SFDZAMKVRAFOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-2-7-17(9-13(19)20)8-12(18)16-11-5-3-10(4-6-11)14(15)21/h1,3-6H,7-9H2,(H2,15,21)(H,16,18)(H,19,20).
What are the key properties of 2-[[2-(4-carbamoylanilino)-2-oxoethyl]-prop-2-ynylamino]acetic acid?
2-[[2-(4-carbamoylanilino)-2-oxoethyl]-prop-2-ynylamino]acetic acid has a molecular weight of 289.29 g/mol, XLogP of -0.26, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-carbamoylanilino)-2-oxoethyl]-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79269757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).