(2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-6-(3-phenylpropanoylamino)hexanoic acid

C27H29BrN2O5S — CID 10816934

IUPAC(2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-6-(3-phenylpropanoylamino)hexanoic acid
SMILESO=C(CCc1ccccc1)NCCCC[C@H](NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)O
InChIInChI=1S/C27H29BrN2O5S/c28-23-14-10-21(11-15-23)22-12-16-24(17-13-22)36(34,35)30-25(27(32)33)8-4-5-19-29-26(31)18-9-20-6-2-1-3-7-20/h1-3,6-7,10-17,25,30H,4-5,8-9,18-19H2,(H,29,31)(H,32,33)/t25-/m0/s1
InChIKeyNZVNFHULUBKMQI-VWLOTQADSA-N
MW573.51 g/mol
LogP4.77
Rot. Bonds13

About (2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-6-(3-phenylpropanoylamino)hexanoic acid

(2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-6-(3-phenylpropanoylamino)hexanoic acid (PubChem CID 10816934) has the molecular formula C27H29BrN2O5S and a molecular weight of 573.51 g/mol. Its IUPAC name is (2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-6-(3-phenylpropanoylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-6-(3-phenylpropanoylamino)hexanoic acid
PubChem CID10816934
Molecular FormulaC27H29BrN2O5S
Molecular Weight573.51 g/mol
Exact Mass572.10
IUPAC Name(2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-6-(3-phenylpropanoylamino)hexanoic acid
SMILESO=C(CCc1ccccc1)NCCCC[C@H](NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)O
InChIInChI=1S/C27H29BrN2O5S/c28-23-14-10-21(11-15-23)22-12-16-24(17-13-22)36(34,35)30-25(27(32)33)8-4-5-19-29-26(31)18-9-20-6-2-1-3-7-20/h1-3,6-7,10-17,25,30H,4-5,8-9,18-19H2,(H,29,31)(H,32,33)/t25-/m0/s1
InChIKeyNZVNFHULUBKMQI-VWLOTQADSA-N
XLogP4.77
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.51
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2,6-bis[(4-bromophenyl)sulfonylamino]hexanoic acid
CID 86604364
2-[[2-[[4-(4-bromophenyl)phenyl]sulfonylamino]acetyl]amino]-6-phenylhexanoic acid
CID 151128390
2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-6-[[2-(2,4-dichlorophenoxy)acetyl]amino]hexanoic acid
CID 23288386
(2S)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]-5-(propylamino)pentanoic acid
CID 127044139
(2R)-2-[(4-bromophenyl)sulfonylamino]hexanedioic acid
CID 107266567
6-[(4-acetamidophenyl)sulfonylamino]-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]hexanoic acid
CID 23288409
5-[[4-carboxy-4-[[4-(4-chlorophenyl)phenyl]sulfonylamino]butyl]amino]-5-oxo-2-phenylpentanoic acid
CID 18682835
(2S)-2-[(4-bromophenyl)sulfonylamino]pentanedioic acid
CID 25198912
(2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
CID 54264937
1-[3-[[5-[4-(4-bromophenyl)-N-sulfinatoanilino]-5-carboxypentyl]amino]-3-oxopropyl]-4-chlorobenzene
CID 57020624
4-amino-2-[(4-phenylphenyl)sulfonylamino]butanoic acid
CID 58279902
2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-4-methylpentanoic acid
CID 18914695

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-6-(3-phenylpropanoylamino)hexanoic acid?
The IUPAC name of (2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-6-(3-phenylpropanoylamino)hexanoic acid (CID 10816934) is (2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-6-(3-phenylpropanoylamino)hexanoic acid.
What is the SMILES notation for (2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-6-(3-phenylpropanoylamino)hexanoic acid?
The canonical SMILES for (2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-6-(3-phenylpropanoylamino)hexanoic acid is O=C(CCc1ccccc1)NCCCC[C@H](NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-6-(3-phenylpropanoylamino)hexanoic acid?
The InChIKey is NZVNFHULUBKMQI-VWLOTQADSA-N. The full InChI is InChI=1S/C27H29BrN2O5S/c28-23-14-10-21(11-15-23)22-12-16-24(17-13-22)36(34,35)30-25(27(32)33)8-4-5-19-29-26(31)18-9-20-6-2-1-3-7-20/h1-3,6-7,10-17,25,30H,4-5,8-9,18-19H2,(H,29,31)(H,32,33)/t25-/m0/s1.
What are the key properties of (2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-6-(3-phenylpropanoylamino)hexanoic acid?
(2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-6-(3-phenylpropanoylamino)hexanoic acid has a molecular weight of 573.51 g/mol, XLogP of 4.77, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-6-(3-phenylpropanoylamino)hexanoic acid is sourced from PubChem (CID 10816934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).