2-[2-[[3-(cyclopropanecarbonylamino)benzoyl]amino]ethylsulfanyl]acetic acid

C15H18N2O4S — CID 119241565

IUPAC2-[2-[[3-(cyclopropanecarbonylamino)benzoyl]amino]ethylsulfanyl]acetic acid
SMILESO=C(O)CSCCNC(=O)c1cccc(NC(=O)C2CC2)c1
InChIInChI=1S/C15H18N2O4S/c18-13(19)9-22-7-6-16-14(20)11-2-1-3-12(8-11)17-15(21)10-4-5-10/h1-3,8,10H,4-7,9H2,(H,16,20)(H,17,21)(H,18,19)
InChIKeyHUXBGBLYDMOREA-UHFFFAOYSA-N
MW322.39 g/mol
LogP1.58
Rot. Bonds8

About 2-[2-[[3-(cyclopropanecarbonylamino)benzoyl]amino]ethylsulfanyl]acetic acid

2-[2-[[3-(cyclopropanecarbonylamino)benzoyl]amino]ethylsulfanyl]acetic acid (PubChem CID 119241565) has the molecular formula C15H18N2O4S and a molecular weight of 322.39 g/mol. Its IUPAC name is 2-[2-[[3-(cyclopropanecarbonylamino)benzoyl]amino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[3-(cyclopropanecarbonylamino)benzoyl]amino]ethylsulfanyl]acetic acid
PubChem CID119241565
Molecular FormulaC15H18N2O4S
Molecular Weight322.39 g/mol
Exact Mass322.10
IUPAC Name2-[2-[[3-(cyclopropanecarbonylamino)benzoyl]amino]ethylsulfanyl]acetic acid
SMILESO=C(O)CSCCNC(=O)c1cccc(NC(=O)C2CC2)c1
InChIInChI=1S/C15H18N2O4S/c18-13(19)9-22-7-6-16-14(20)11-2-1-3-12(8-11)17-15(21)10-4-5-10/h1-3,8,10H,4-7,9H2,(H,16,20)(H,17,21)(H,18,19)
InChIKeyHUXBGBLYDMOREA-UHFFFAOYSA-N
XLogP1.58
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(cyclopropanecarbonylamino)-N-(2-phenylsulfanylethyl)benzamide
CID 31444384
N-(2-aminoethyl)-3-(cyclopropanecarbonylamino)benzamide;hydrochloride
CID 119384006
2-[2-[3-(cyclopropanecarbonylamino)anilino]-2-oxoethyl]sulfanylacetic acid
CID 104569187
3-(cyclopropanecarbonylamino)-N-(3-phenoxypropyl)benzamide
CID 33047741
3-(cyclopropanecarbonylamino)-N-prop-2-ynylbenzamide
CID 30600577
3-(cyclopropanecarbonylamino)-N-(3-hydroxy-4-methylpentyl)benzamide
CID 111460763
3-(cyclopropanecarbonylamino)-N-(2-methylpropyl)benzamide
CID 40603945
3-(cyclopropanecarbonylamino)-N-[3-(N-ethylanilino)propyl]benzamide
CID 31591035
3-(cyclopropanecarbonylamino)-N-(3-piperazin-1-ylpropyl)benzamide
CID 119392891
3-(cyclohexanecarbonylamino)-N-(2-methoxyethyl)benzamide
CID 17218956
1-N,4-N-bis[3-(methylcarbamoyl)phenyl]cyclohexane-1,4-dicarboxamide
CID 17233453
2-[2-[[3-(dimethylcarbamoyl)benzoyl]amino]ethylsulfanyl]acetic acid
CID 120526442

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-(cyclopropanecarbonylamino)benzoyl]amino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[[3-(cyclopropanecarbonylamino)benzoyl]amino]ethylsulfanyl]acetic acid (CID 119241565) is 2-[2-[[3-(cyclopropanecarbonylamino)benzoyl]amino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[[3-(cyclopropanecarbonylamino)benzoyl]amino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[[3-(cyclopropanecarbonylamino)benzoyl]amino]ethylsulfanyl]acetic acid is O=C(O)CSCCNC(=O)c1cccc(NC(=O)C2CC2)c1.
What is the InChIKey of 2-[2-[[3-(cyclopropanecarbonylamino)benzoyl]amino]ethylsulfanyl]acetic acid?
The InChIKey is HUXBGBLYDMOREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4S/c18-13(19)9-22-7-6-16-14(20)11-2-1-3-12(8-11)17-15(21)10-4-5-10/h1-3,8,10H,4-7,9H2,(H,16,20)(H,17,21)(H,18,19).
What are the key properties of 2-[2-[[3-(cyclopropanecarbonylamino)benzoyl]amino]ethylsulfanyl]acetic acid?
2-[2-[[3-(cyclopropanecarbonylamino)benzoyl]amino]ethylsulfanyl]acetic acid has a molecular weight of 322.39 g/mol, XLogP of 1.58, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-(cyclopropanecarbonylamino)benzoyl]amino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 119241565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).