2-[2-amino-4-[2-(benzenesulfonamido)-3-oxo-3-(4-phenylbutylamino)propyl]phenoxy]acetic acid

C27H31N3O6S — CID 21132852

IUPAC2-[2-amino-4-[2-(benzenesulfonamido)-3-oxo-3-(4-phenylbutylamino)propyl]phenoxy]acetic acid
SMILESNc1cc(CC(NS(=O)(=O)c2ccccc2)C(=O)NCCCCc2ccccc2)ccc1OCC(=O)O
InChIInChI=1S/C27H31N3O6S/c28-23-17-21(14-15-25(23)36-19-26(31)32)18-24(30-37(34,35)22-12-5-2-6-13-22)27(33)29-16-8-7-11-20-9-3-1-4-10-20/h1-6,9-10,12-15,17,24,30H,7-8,11,16,18-19,28H2,(H,29,33)(H,31,32)
InChIKeyQVPZBXABKOSQTC-UHFFFAOYSA-N
MW525.63 g/mol
LogP2.76
Rot. Bonds14

About 2-[2-amino-4-[2-(benzenesulfonamido)-3-oxo-3-(4-phenylbutylamino)propyl]phenoxy]acetic acid

2-[2-amino-4-[2-(benzenesulfonamido)-3-oxo-3-(4-phenylbutylamino)propyl]phenoxy]acetic acid (PubChem CID 21132852) has the molecular formula C27H31N3O6S and a molecular weight of 525.63 g/mol. Its IUPAC name is 2-[2-amino-4-[2-(benzenesulfonamido)-3-oxo-3-(4-phenylbutylamino)propyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-amino-4-[2-(benzenesulfonamido)-3-oxo-3-(4-phenylbutylamino)propyl]phenoxy]acetic acid
PubChem CID21132852
Molecular FormulaC27H31N3O6S
Molecular Weight525.63 g/mol
Exact Mass525.19
IUPAC Name2-[2-amino-4-[2-(benzenesulfonamido)-3-oxo-3-(4-phenylbutylamino)propyl]phenoxy]acetic acid
SMILESNc1cc(CC(NS(=O)(=O)c2ccccc2)C(=O)NCCCCc2ccccc2)ccc1OCC(=O)O
InChIInChI=1S/C27H31N3O6S/c28-23-17-21(14-15-25(23)36-19-26(31)32)18-24(30-37(34,35)22-12-5-2-6-13-22)27(33)29-16-8-7-11-20-9-3-1-4-10-20/h1-6,9-10,12-15,17,24,30H,7-8,11,16,18-19,28H2,(H,29,33)(H,31,32)
InChIKeyQVPZBXABKOSQTC-UHFFFAOYSA-N
XLogP2.76
TPSA147.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.63
LogP ≤ 52.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[(2S)-2-(benzenesulfonamido)-3-oxo-3-(3-phenylpropylamino)propyl]-2-(carboxymethoxy)benzoic acid
CID 10119675
2-[2-amino-4-[(2S)-2-(benzenesulfonamido)-3-oxo-3-[4-[4-(trifluoromethyl)phenyl]butylamino]propyl]phenoxy]-2-fluoroacetic acid
CID 87707667
2-[[4-[2-(benzenesulfonamido)-3-oxo-3-(4-phenylbutylamino)propyl]-1H-indol-7-yl]oxy]acetic acid
CID 10099037
5-[(2S)-2-benzamido-3-oxo-3-(4-phenylbutylamino)propyl]-2-(carboxymethoxy)benzoic acid
CID 10229679
2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenyl-N-(2-phenylethyl)propanamide
CID 43870750
2-(benzenesulfonamido)-3-[3-bromo-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-N-(4-phenylbutyl)propanamide
CID 91063308
(2S)-2-(benzenesulfonamido)-3-[3-bromo-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-N-(4-phenylbutyl)propanamide
CID 123465206
2-[4-[(2S)-2-benzamido-3-oxo-3-(4-phenylbutylamino)propyl]-2-(2,3-dihydro-1H-tetrazol-5-yl)phenoxy]acetic acid
CID 59897155
N-[2-(4-methoxyphenyl)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 43890705
2-[4-[2-(benzenesulfonamido)propyl]-2-methoxyphenoxy]acetic acid
CID 14579454
2-(carboxymethoxy)-5-[3-oxo-3-(4-phenylbutylamino)-2-(pyridine-3-carbonylamino)propyl]benzoic acid
CID 18477032
(2S)-2-(2-aminoethylsulfonylamino)-3-phenyl-N-(4-phenylbutyl)propanamide
CID 173149220

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-4-[2-(benzenesulfonamido)-3-oxo-3-(4-phenylbutylamino)propyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-amino-4-[2-(benzenesulfonamido)-3-oxo-3-(4-phenylbutylamino)propyl]phenoxy]acetic acid (CID 21132852) is 2-[2-amino-4-[2-(benzenesulfonamido)-3-oxo-3-(4-phenylbutylamino)propyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-amino-4-[2-(benzenesulfonamido)-3-oxo-3-(4-phenylbutylamino)propyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-amino-4-[2-(benzenesulfonamido)-3-oxo-3-(4-phenylbutylamino)propyl]phenoxy]acetic acid is Nc1cc(CC(NS(=O)(=O)c2ccccc2)C(=O)NCCCCc2ccccc2)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-amino-4-[2-(benzenesulfonamido)-3-oxo-3-(4-phenylbutylamino)propyl]phenoxy]acetic acid?
The InChIKey is QVPZBXABKOSQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O6S/c28-23-17-21(14-15-25(23)36-19-26(31)32)18-24(30-37(34,35)22-12-5-2-6-13-22)27(33)29-16-8-7-11-20-9-3-1-4-10-20/h1-6,9-10,12-15,17,24,30H,7-8,11,16,18-19,28H2,(H,29,33)(H,31,32).
What are the key properties of 2-[2-amino-4-[2-(benzenesulfonamido)-3-oxo-3-(4-phenylbutylamino)propyl]phenoxy]acetic acid?
2-[2-amino-4-[2-(benzenesulfonamido)-3-oxo-3-(4-phenylbutylamino)propyl]phenoxy]acetic acid has a molecular weight of 525.63 g/mol, XLogP of 2.76, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-4-[2-(benzenesulfonamido)-3-oxo-3-(4-phenylbutylamino)propyl]phenoxy]acetic acid is sourced from PubChem (CID 21132852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).