4-[3-[(4-hydroxyphenyl)carbamoylamino]propyl-(6-methoxy-2,3-dihydro-1H-inden-1-yl)amino]butanoic acid

C24H31N3O5 — CID 163767170

IUPAC4-[3-[(4-hydroxyphenyl)carbamoylamino]propyl-(6-methoxy-2,3-dihydro-1H-inden-1-yl)amino]butanoic acid
SMILESCOc1ccc2c(c1)C(N(CCCNC(=O)Nc1ccc(O)cc1)CCCC(=O)O)CC2
InChIInChI=1S/C24H31N3O5/c1-32-20-11-5-17-6-12-22(21(17)16-20)27(14-2-4-23(29)30)15-3-13-25-24(31)26-18-7-9-19(28)10-8-18/h5,7-11,16,22,28H,2-4,6,12-15H2,1H3,(H,29,30)(H2,25,26,31)
InChIKeyMDHZQAGGNBPNQX-UHFFFAOYSA-N
MW441.53 g/mol
LogP3.77
Rot. Bonds11

About 4-[3-[(4-hydroxyphenyl)carbamoylamino]propyl-(6-methoxy-2,3-dihydro-1H-inden-1-yl)amino]butanoic acid

4-[3-[(4-hydroxyphenyl)carbamoylamino]propyl-(6-methoxy-2,3-dihydro-1H-inden-1-yl)amino]butanoic acid (PubChem CID 163767170) has the molecular formula C24H31N3O5 and a molecular weight of 441.53 g/mol. Its IUPAC name is 4-[3-[(4-hydroxyphenyl)carbamoylamino]propyl-(6-methoxy-2,3-dihydro-1H-inden-1-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-[3-[(4-hydroxyphenyl)carbamoylamino]propyl-(6-methoxy-2,3-dihydro-1H-inden-1-yl)amino]butanoic acid
PubChem CID163767170
Molecular FormulaC24H31N3O5
Molecular Weight441.53 g/mol
Exact Mass441.23
IUPAC Name4-[3-[(4-hydroxyphenyl)carbamoylamino]propyl-(6-methoxy-2,3-dihydro-1H-inden-1-yl)amino]butanoic acid
SMILESCOc1ccc2c(c1)C(N(CCCNC(=O)Nc1ccc(O)cc1)CCCC(=O)O)CC2
InChIInChI=1S/C24H31N3O5/c1-32-20-11-5-17-6-12-22(21(17)16-20)27(14-2-4-23(29)30)15-3-13-25-24(31)26-18-7-9-19(28)10-8-18/h5,7-11,16,22,28H,2-4,6,12-15H2,1H3,(H,29,30)(H2,25,26,31)
InChIKeyMDHZQAGGNBPNQX-UHFFFAOYSA-N
XLogP3.77
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[3-[(4-hydroxyphenyl)carbamoylamino]propyl-(6-methoxy-2,3-dihydro-1H-inden-1-yl)amino]butanoic acid with MolForge

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Related Compounds

methyl 4-[3-[(4-bromophenyl)carbamoylamino]propyl-(2,3-dihydro-1H-inden-1-yl)amino]butanoate
CID 139942235
methyl 4-[3-[(4-methylphenyl)carbamoylamino]propyl-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]butanoate
CID 139942247
2-[ethyl-(6-methoxy-2,3-dihydro-1H-inden-1-yl)amino]acetic acid
CID 79367822
2-[ethyl-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]acetic acid
CID 79248400
N'-(6-methoxy-2,3-dihydro-1H-inden-1-yl)-N,N'-dimethylethane-1,2-diamine
CID 79374274
4-[(4-methoxy-2-methoxycarbonylphenyl)carbamoylamino]butanoic acid
CID 122087871
1-(6-hydroxyhexyl)-3-(4-methoxyphenyl)urea
CID 103918690
4-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]butanoic acid
CID 115511176
2-[cyclopropyl-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]acetic acid
CID 79247936
3-[(6-methoxy-2,3-dihydro-1H-inden-1-yl)-methylamino]-2-methylpropanoic acid
CID 79368771
ethane;6-methoxy-2,3-dihydro-1H-indene-1-carboxylic acid
CID 142283526
4-[(6-methoxy-2,3-dihydro-1H-inden-1-yl)amino]butanamide
CID 79366946

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-hydroxyphenyl)carbamoylamino]propyl-(6-methoxy-2,3-dihydro-1H-inden-1-yl)amino]butanoic acid?
The IUPAC name of 4-[3-[(4-hydroxyphenyl)carbamoylamino]propyl-(6-methoxy-2,3-dihydro-1H-inden-1-yl)amino]butanoic acid (CID 163767170) is 4-[3-[(4-hydroxyphenyl)carbamoylamino]propyl-(6-methoxy-2,3-dihydro-1H-inden-1-yl)amino]butanoic acid.
What is the SMILES notation for 4-[3-[(4-hydroxyphenyl)carbamoylamino]propyl-(6-methoxy-2,3-dihydro-1H-inden-1-yl)amino]butanoic acid?
The canonical SMILES for 4-[3-[(4-hydroxyphenyl)carbamoylamino]propyl-(6-methoxy-2,3-dihydro-1H-inden-1-yl)amino]butanoic acid is COc1ccc2c(c1)C(N(CCCNC(=O)Nc1ccc(O)cc1)CCCC(=O)O)CC2.
What is the InChIKey of 4-[3-[(4-hydroxyphenyl)carbamoylamino]propyl-(6-methoxy-2,3-dihydro-1H-inden-1-yl)amino]butanoic acid?
The InChIKey is MDHZQAGGNBPNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O5/c1-32-20-11-5-17-6-12-22(21(17)16-20)27(14-2-4-23(29)30)15-3-13-25-24(31)26-18-7-9-19(28)10-8-18/h5,7-11,16,22,28H,2-4,6,12-15H2,1H3,(H,29,30)(H2,25,26,31).
What are the key properties of 4-[3-[(4-hydroxyphenyl)carbamoylamino]propyl-(6-methoxy-2,3-dihydro-1H-inden-1-yl)amino]butanoic acid?
4-[3-[(4-hydroxyphenyl)carbamoylamino]propyl-(6-methoxy-2,3-dihydro-1H-inden-1-yl)amino]butanoic acid has a molecular weight of 441.53 g/mol, XLogP of 3.77, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-hydroxyphenyl)carbamoylamino]propyl-(6-methoxy-2,3-dihydro-1H-inden-1-yl)amino]butanoic acid is sourced from PubChem (CID 163767170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).