3-[(4-aminophenyl)carbamoylamino]-3-[3-(sulfonylamino)phenyl]propanoic acid;1-phenyl-3-propylurea

C26H30N6O6S — CID 87755117

IUPAC3-[(4-aminophenyl)carbamoylamino]-3-[3-(sulfonylamino)phenyl]propanoic acid;1-phenyl-3-propylurea
SMILESCCCNC(=O)Nc1ccccc1.Nc1ccc(NC(=O)NC(CC(=O)O)c2cccc(N=S(=O)=O)c2)cc1
InChIInChI=1S/C16H16N4O5S.C10H14N2O/c17-11-4-6-12(7-5-11)18-16(23)19-14(9-15(21)22)10-2-1-3-13(8-10)20-26(24)25;1-2-8-11-10(13)12-9-6-4-3-5-7-9/h1-8,14H,9,17H2,(H,21,22)(H2,18,19,23);3-7H,2,8H2,1H3,(H2,11,12,13)
InChIKeyPOABQAHRLNLEDF-UHFFFAOYSA-N
MW554.63 g/mol
LogP4.52
Rot. Bonds9

About 3-[(4-aminophenyl)carbamoylamino]-3-[3-(sulfonylamino)phenyl]propanoic acid;1-phenyl-3-propylurea

3-[(4-aminophenyl)carbamoylamino]-3-[3-(sulfonylamino)phenyl]propanoic acid;1-phenyl-3-propylurea (PubChem CID 87755117) has the molecular formula C26H30N6O6S and a molecular weight of 554.63 g/mol. Its IUPAC name is 3-[(4-aminophenyl)carbamoylamino]-3-[3-(sulfonylamino)phenyl]propanoic acid;1-phenyl-3-propylurea.

Molecular Properties

Compound Name3-[(4-aminophenyl)carbamoylamino]-3-[3-(sulfonylamino)phenyl]propanoic acid;1-phenyl-3-propylurea
PubChem CID87755117
Molecular FormulaC26H30N6O6S
Molecular Weight554.63 g/mol
Exact Mass554.19
IUPAC Name3-[(4-aminophenyl)carbamoylamino]-3-[3-(sulfonylamino)phenyl]propanoic acid;1-phenyl-3-propylurea
SMILESCCCNC(=O)Nc1ccccc1.Nc1ccc(NC(=O)NC(CC(=O)O)c2cccc(N=S(=O)=O)c2)cc1
InChIInChI=1S/C16H16N4O5S.C10H14N2O/c17-11-4-6-12(7-5-11)18-16(23)19-14(9-15(21)22)10-2-1-3-13(8-10)20-26(24)25;1-2-8-11-10(13)12-9-6-4-3-5-7-9/h1-8,14H,9,17H2,(H,21,22)(H2,18,19,23);3-7H,2,8H2,1H3,(H2,11,12,13)
InChIKeyPOABQAHRLNLEDF-UHFFFAOYSA-N
XLogP4.52
TPSA192.08 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.63
LogP ≤ 54.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[(4-aminophenyl)carbamoylamino]-3-[3-(sulfinoamino)phenyl]propanoic acid
CID 174295189
1-(3-aminophenyl)-3-(1-phenylpropyl)urea
CID 62304555
(3S)-3-(3-nitrophenyl)-3-(phenylcarbamoylamino)propanoic acid
CID 946506
1-[3-(1-aminoethyl)phenyl]-3-propylurea
CID 43210542
(3S)-3-(2-methylpropoxycarbonylamino)-3-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]propanoic acid
CID 70189339
3-[(4-methoxyphenyl)carbamoylamino]-3-phenylpropanoic acid
CID 16772233
1-[4-(aminomethyl)phenyl]-3-(1-phenylpropyl)urea
CID 62306433
1-(4-aminophenyl)-3-butylurea
CID 28785616
(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
1-[3-[[(S)-benzylsulfinyl]methyl]phenyl]-3-propylurea
CID 95629078
3-[[5-[4-(butylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfinylamino]-3-phenylpropanoic acid
CID 149131958
1-(3-methoxyphenyl)-3-[(1R)-1-phenylpropyl]urea
CID 100746031

Frequently Asked Questions

What is the IUPAC name of 3-[(4-aminophenyl)carbamoylamino]-3-[3-(sulfonylamino)phenyl]propanoic acid;1-phenyl-3-propylurea?
The IUPAC name of 3-[(4-aminophenyl)carbamoylamino]-3-[3-(sulfonylamino)phenyl]propanoic acid;1-phenyl-3-propylurea (CID 87755117) is 3-[(4-aminophenyl)carbamoylamino]-3-[3-(sulfonylamino)phenyl]propanoic acid;1-phenyl-3-propylurea.
What is the SMILES notation for 3-[(4-aminophenyl)carbamoylamino]-3-[3-(sulfonylamino)phenyl]propanoic acid;1-phenyl-3-propylurea?
The canonical SMILES for 3-[(4-aminophenyl)carbamoylamino]-3-[3-(sulfonylamino)phenyl]propanoic acid;1-phenyl-3-propylurea is CCCNC(=O)Nc1ccccc1.Nc1ccc(NC(=O)NC(CC(=O)O)c2cccc(N=S(=O)=O)c2)cc1.
What is the InChIKey of 3-[(4-aminophenyl)carbamoylamino]-3-[3-(sulfonylamino)phenyl]propanoic acid;1-phenyl-3-propylurea?
The InChIKey is POABQAHRLNLEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O5S.C10H14N2O/c17-11-4-6-12(7-5-11)18-16(23)19-14(9-15(21)22)10-2-1-3-13(8-10)20-26(24)25;1-2-8-11-10(13)12-9-6-4-3-5-7-9/h1-8,14H,9,17H2,(H,21,22)(H2,18,19,23);3-7H,2,8H2,1H3,(H2,11,12,13).
What are the key properties of 3-[(4-aminophenyl)carbamoylamino]-3-[3-(sulfonylamino)phenyl]propanoic acid;1-phenyl-3-propylurea?
3-[(4-aminophenyl)carbamoylamino]-3-[3-(sulfonylamino)phenyl]propanoic acid;1-phenyl-3-propylurea has a molecular weight of 554.63 g/mol, XLogP of 4.52, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-aminophenyl)carbamoylamino]-3-[3-(sulfonylamino)phenyl]propanoic acid;1-phenyl-3-propylurea is sourced from PubChem (CID 87755117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).