3-[2-[[4-chloro-2-[(2-methylfuran-3-carbonyl)amino]benzoyl]amino]ethyldisulfanyl]propanoic acid

C18H19ClN2O5S2 — CID 166422677

IUPAC3-[2-[[4-chloro-2-[(2-methylfuran-3-carbonyl)amino]benzoyl]amino]ethyldisulfanyl]propanoic acid
SMILESCc1occc1C(=O)Nc1cc(Cl)ccc1C(=O)NCCSSCCC(=O)O
InChIInChI=1S/C18H19ClN2O5S2/c1-11-13(4-7-26-11)18(25)21-15-10-12(19)2-3-14(15)17(24)20-6-9-28-27-8-5-16(22)23/h2-4,7,10H,5-6,8-9H2,1H3,(H,20,24)(H,21,25)(H,22,23)
InChIKeyGACIVXAGANCDAH-UHFFFAOYSA-N
MW442.95 g/mol
LogP4.08
Rot. Bonds10

About 3-[2-[[4-chloro-2-[(2-methylfuran-3-carbonyl)amino]benzoyl]amino]ethyldisulfanyl]propanoic acid

3-[2-[[4-chloro-2-[(2-methylfuran-3-carbonyl)amino]benzoyl]amino]ethyldisulfanyl]propanoic acid (PubChem CID 166422677) has the molecular formula C18H19ClN2O5S2 and a molecular weight of 442.95 g/mol. Its IUPAC name is 3-[2-[[4-chloro-2-[(2-methylfuran-3-carbonyl)amino]benzoyl]amino]ethyldisulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[4-chloro-2-[(2-methylfuran-3-carbonyl)amino]benzoyl]amino]ethyldisulfanyl]propanoic acid
PubChem CID166422677
Molecular FormulaC18H19ClN2O5S2
Molecular Weight442.95 g/mol
Exact Mass442.04
IUPAC Name3-[2-[[4-chloro-2-[(2-methylfuran-3-carbonyl)amino]benzoyl]amino]ethyldisulfanyl]propanoic acid
SMILESCc1occc1C(=O)Nc1cc(Cl)ccc1C(=O)NCCSSCCC(=O)O
InChIInChI=1S/C18H19ClN2O5S2/c1-11-13(4-7-26-11)18(25)21-15-10-12(19)2-3-14(15)17(24)20-6-9-28-27-8-5-16(22)23/h2-4,7,10H,5-6,8-9H2,1H3,(H,20,24)(H,21,25)(H,22,23)
InChIKeyGACIVXAGANCDAH-UHFFFAOYSA-N
XLogP4.08
TPSA108.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.95
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[5-chloro-2-[3-(methylamino)propylcarbamoyl]phenyl]-2-methylfuran-3-carboxamide
CID 119433464
N-[5-chloro-2-[2-(ethylamino)ethylcarbamoyl]phenyl]-2-methylfuran-3-carboxamide;hydrochloride
CID 119508711
N-[2-[(2-amino-2-methylpropyl)carbamoyl]-5-chlorophenyl]-2-methylfuran-3-carboxamide;hydrochloride
CID 119629869
N-[2-[(2-amino-2-ethylbutyl)carbamoyl]-5-chlorophenyl]-2-methylfuran-3-carboxamide;hydrochloride
CID 119643217
N-(2-carbamothioyl-5-chlorophenyl)-2-methylfuran-3-carboxamide
CID 64915208
N-(2-bromo-5-chlorophenyl)-2-methylfuran-3-carboxamide
CID 81271612
N-[5-chloro-2-(pyrrolidin-3-ylcarbamoyl)phenyl]-2-methylfuran-3-carboxamide
CID 119453527
4-[(2-methylfuran-3-carbonyl)amino]butanoic acid
CID 16777160
N-[2-[(3-amino-2,2-dimethylpropyl)-methylcarbamoyl]-5-chlorophenyl]-2-methylfuran-3-carboxamide
CID 119656291
N-[2-(4-chlorophenoxy)ethyl]-2-methylfuran-3-carboxamide
CID 33183396
N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-2-methylfuran-3-carboxamide
CID 81263552
N-[5-chloro-2-[4-(methylaminomethyl)piperidine-1-carbonyl]phenyl]-2-methylfuran-3-carboxamide
CID 119546274

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-chloro-2-[(2-methylfuran-3-carbonyl)amino]benzoyl]amino]ethyldisulfanyl]propanoic acid?
The IUPAC name of 3-[2-[[4-chloro-2-[(2-methylfuran-3-carbonyl)amino]benzoyl]amino]ethyldisulfanyl]propanoic acid (CID 166422677) is 3-[2-[[4-chloro-2-[(2-methylfuran-3-carbonyl)amino]benzoyl]amino]ethyldisulfanyl]propanoic acid.
What is the SMILES notation for 3-[2-[[4-chloro-2-[(2-methylfuran-3-carbonyl)amino]benzoyl]amino]ethyldisulfanyl]propanoic acid?
The canonical SMILES for 3-[2-[[4-chloro-2-[(2-methylfuran-3-carbonyl)amino]benzoyl]amino]ethyldisulfanyl]propanoic acid is Cc1occc1C(=O)Nc1cc(Cl)ccc1C(=O)NCCSSCCC(=O)O.
What is the InChIKey of 3-[2-[[4-chloro-2-[(2-methylfuran-3-carbonyl)amino]benzoyl]amino]ethyldisulfanyl]propanoic acid?
The InChIKey is GACIVXAGANCDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O5S2/c1-11-13(4-7-26-11)18(25)21-15-10-12(19)2-3-14(15)17(24)20-6-9-28-27-8-5-16(22)23/h2-4,7,10H,5-6,8-9H2,1H3,(H,20,24)(H,21,25)(H,22,23).
What are the key properties of 3-[2-[[4-chloro-2-[(2-methylfuran-3-carbonyl)amino]benzoyl]amino]ethyldisulfanyl]propanoic acid?
3-[2-[[4-chloro-2-[(2-methylfuran-3-carbonyl)amino]benzoyl]amino]ethyldisulfanyl]propanoic acid has a molecular weight of 442.95 g/mol, XLogP of 4.08, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-chloro-2-[(2-methylfuran-3-carbonyl)amino]benzoyl]amino]ethyldisulfanyl]propanoic acid is sourced from PubChem (CID 166422677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).