(3S)-3-(2-methylpropoxycarbonylamino)-3-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]propanoic acid

C24H32N4O7S — CID 70189339

IUPAC(3S)-3-(2-methylpropoxycarbonylamino)-3-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]propanoic acid
SMILESCCCNC(=O)Nc1cccc(S(=O)(=O)Nc2cccc([C@H](CC(=O)O)NC(=O)OCC(C)C)c2)c1
InChIInChI=1S/C24H32N4O7S/c1-4-11-25-23(31)26-18-8-6-10-20(13-18)36(33,34)28-19-9-5-7-17(12-19)21(14-22(29)30)27-24(32)35-15-16(2)3/h5-10,12-13,16,21,28H,4,11,14-15H2,1-3H3,(H,27,32)(H,29,30)(H2,25,26,31)/t21-/m0/s1
InChIKeyORTWFDGXFAYAEK-NRFANRHFSA-N
MW520.61 g/mol
LogP3.92
Rot. Bonds12

About (3S)-3-(2-methylpropoxycarbonylamino)-3-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]propanoic acid

(3S)-3-(2-methylpropoxycarbonylamino)-3-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]propanoic acid (PubChem CID 70189339) has the molecular formula C24H32N4O7S and a molecular weight of 520.61 g/mol. Its IUPAC name is (3S)-3-(2-methylpropoxycarbonylamino)-3-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(2-methylpropoxycarbonylamino)-3-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]propanoic acid
PubChem CID70189339
Molecular FormulaC24H32N4O7S
Molecular Weight520.61 g/mol
Exact Mass520.20
IUPAC Name(3S)-3-(2-methylpropoxycarbonylamino)-3-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]propanoic acid
SMILESCCCNC(=O)Nc1cccc(S(=O)(=O)Nc2cccc([C@H](CC(=O)O)NC(=O)OCC(C)C)c2)c1
InChIInChI=1S/C24H32N4O7S/c1-4-11-25-23(31)26-18-8-6-10-20(13-18)36(33,34)28-19-9-5-7-17(12-19)21(14-22(29)30)27-24(32)35-15-16(2)3/h5-10,12-13,16,21,28H,4,11,14-15H2,1-3H3,(H,27,32)(H,29,30)(H2,25,26,31)/t21-/m0/s1
InChIKeyORTWFDGXFAYAEK-NRFANRHFSA-N
XLogP3.92
TPSA162.93 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.61
LogP ≤ 53.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-3-[(3,4-dichlorobenzoyl)amino]-3-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]propanoic acid
CID 70188213
(3R)-3-[[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethylcarbamoylamino]phenyl]carbamoylamino]-3-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]propanoic acid
CID 171621763
3-[3-[[3-(diaminomethylideneamino)phenyl]sulfonylamino]phenyl]-3-(propoxycarbonylamino)propanoic acid
CID 70190025
(3R)-3-[[4-[2-[6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)hexanoylamino]ethylcarbamoylamino]phenyl]carbamoylamino]-3-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]propanoic acid
CID 171621751
1-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]-3-propylurea
CID 4803273
1-[3-(1-aminoethyl)phenyl]-3-propylurea
CID 43210542
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(3-nitrophenyl)sulfonylamino]phenyl]propanoic acid
CID 166728908
ethyl 3-[3-[[3-(1-aminoethenylamino)phenyl]sulfonylamino]phenyl]-3-(benzenesulfonamido)propanoate
CID 21134133
2-methylpropyl N-[3-(2-phenylethylcarbamoylamino)phenyl]carbamate
CID 60586505
3-[(4-aminophenyl)carbamoylamino]-3-[3-(sulfonylamino)phenyl]propanoic acid;1-phenyl-3-propylurea
CID 87755117
2-[[3-[3-(propylcarbamoylamino)phenyl]phenyl]sulfonylamino]acetamide
CID 142000156
(3R)-3-[(3-sulfamoylphenyl)carbamoylamino]butanoic acid
CID 129366211

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-methylpropoxycarbonylamino)-3-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]propanoic acid?
The IUPAC name of (3S)-3-(2-methylpropoxycarbonylamino)-3-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]propanoic acid (CID 70189339) is (3S)-3-(2-methylpropoxycarbonylamino)-3-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]propanoic acid.
What is the SMILES notation for (3S)-3-(2-methylpropoxycarbonylamino)-3-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]propanoic acid?
The canonical SMILES for (3S)-3-(2-methylpropoxycarbonylamino)-3-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]propanoic acid is CCCNC(=O)Nc1cccc(S(=O)(=O)Nc2cccc([C@H](CC(=O)O)NC(=O)OCC(C)C)c2)c1.
What is the InChIKey of (3S)-3-(2-methylpropoxycarbonylamino)-3-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]propanoic acid?
The InChIKey is ORTWFDGXFAYAEK-NRFANRHFSA-N. The full InChI is InChI=1S/C24H32N4O7S/c1-4-11-25-23(31)26-18-8-6-10-20(13-18)36(33,34)28-19-9-5-7-17(12-19)21(14-22(29)30)27-24(32)35-15-16(2)3/h5-10,12-13,16,21,28H,4,11,14-15H2,1-3H3,(H,27,32)(H,29,30)(H2,25,26,31)/t21-/m0/s1.
What are the key properties of (3S)-3-(2-methylpropoxycarbonylamino)-3-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]propanoic acid?
(3S)-3-(2-methylpropoxycarbonylamino)-3-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]propanoic acid has a molecular weight of 520.61 g/mol, XLogP of 3.92, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-methylpropoxycarbonylamino)-3-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]propanoic acid is sourced from PubChem (CID 70189339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).