5-[(2S)-2-(benzenesulfonamido)-3-oxo-3-(3-phenylpropylamino)propyl]-2-(carboxymethoxy)benzoic acid

C27H28N2O8S — CID 10119675

IUPAC5-[(2S)-2-(benzenesulfonamido)-3-oxo-3-(3-phenylpropylamino)propyl]-2-(carboxymethoxy)benzoic acid
SMILESO=C(O)COc1ccc(C[C@H](NS(=O)(=O)c2ccccc2)C(=O)NCCCc2ccccc2)cc1C(=O)O
InChIInChI=1S/C27H28N2O8S/c30-25(31)18-37-24-14-13-20(16-22(24)27(33)34)17-23(29-38(35,36)21-11-5-2-6-12-21)26(32)28-15-7-10-19-8-3-1-4-9-19/h1-6,8-9,11-14,16,23,29H,7,10,15,17-18H2,(H,28,32)(H,30,31)(H,33,34)/t23-/m0/s1
InChIKeyAPDCDMUBYGXWDK-QHCPKHFHSA-N
MW540.59 g/mol
LogP2.49
Rot. Bonds14

About 5-[(2S)-2-(benzenesulfonamido)-3-oxo-3-(3-phenylpropylamino)propyl]-2-(carboxymethoxy)benzoic acid

5-[(2S)-2-(benzenesulfonamido)-3-oxo-3-(3-phenylpropylamino)propyl]-2-(carboxymethoxy)benzoic acid (PubChem CID 10119675) has the molecular formula C27H28N2O8S and a molecular weight of 540.59 g/mol. Its IUPAC name is 5-[(2S)-2-(benzenesulfonamido)-3-oxo-3-(3-phenylpropylamino)propyl]-2-(carboxymethoxy)benzoic acid.

Molecular Properties

Compound Name5-[(2S)-2-(benzenesulfonamido)-3-oxo-3-(3-phenylpropylamino)propyl]-2-(carboxymethoxy)benzoic acid
PubChem CID10119675
Molecular FormulaC27H28N2O8S
Molecular Weight540.59 g/mol
Exact Mass540.16
IUPAC Name5-[(2S)-2-(benzenesulfonamido)-3-oxo-3-(3-phenylpropylamino)propyl]-2-(carboxymethoxy)benzoic acid
SMILESO=C(O)COc1ccc(C[C@H](NS(=O)(=O)c2ccccc2)C(=O)NCCCc2ccccc2)cc1C(=O)O
InChIInChI=1S/C27H28N2O8S/c30-25(31)18-37-24-14-13-20(16-22(24)27(33)34)17-23(29-38(35,36)21-11-5-2-6-12-21)26(32)28-15-7-10-19-8-3-1-4-9-19/h1-6,8-9,11-14,16,23,29H,7,10,15,17-18H2,(H,28,32)(H,30,31)(H,33,34)/t23-/m0/s1
InChIKeyAPDCDMUBYGXWDK-QHCPKHFHSA-N
XLogP2.49
TPSA159.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.59
LogP ≤ 52.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-amino-4-[2-(benzenesulfonamido)-3-oxo-3-(4-phenylbutylamino)propyl]phenoxy]acetic acid
CID 21132852
5-[(2S)-2-benzamido-3-oxo-3-(4-phenylbutylamino)propyl]-2-(carboxymethoxy)benzoic acid
CID 10229679
2-[[4-[2-(benzenesulfonamido)-3-oxo-3-(4-phenylbutylamino)propyl]-1H-indol-7-yl]oxy]acetic acid
CID 10099037
2-(carboxymethoxy)-5-[3-oxo-3-(4-phenylbutylamino)-2-(pyridine-3-carbonylamino)propyl]benzoic acid
CID 18477032
2-(carboxymethoxy)-5-[(2S)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-3-oxo-3-(4-phenylbutylamino)propyl]benzoic acid;(2S)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-3-[3-methoxycarbonyl-4-(2-methoxy-2-oxoethoxy)phenyl]propanoic acid;methyl 5-[(2S)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-3-oxo-3-(4-phenylbutylamino)propyl]-2-(2-methoxy-2-oxoethoxy)benzoate
CID 160922251
2-(carboxymethoxy)-5-[(2S)-3-[4-(4-chlorophenyl)butylamino]-2-(furan-3-carbonylamino)-3-oxopropyl]benzoic acid
CID 56986176
2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenyl-N-(2-phenylethyl)propanamide
CID 43870750
2-[4-[2-(benzenesulfonamido)propyl]-2-methoxyphenoxy]acetic acid
CID 14579454
N-[2-(4-methoxyphenyl)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 43890705
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)propyl]-2-fluorophenoxy]acetic acid
CID 14579458
(2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 28538195

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-2-(benzenesulfonamido)-3-oxo-3-(3-phenylpropylamino)propyl]-2-(carboxymethoxy)benzoic acid?
The IUPAC name of 5-[(2S)-2-(benzenesulfonamido)-3-oxo-3-(3-phenylpropylamino)propyl]-2-(carboxymethoxy)benzoic acid (CID 10119675) is 5-[(2S)-2-(benzenesulfonamido)-3-oxo-3-(3-phenylpropylamino)propyl]-2-(carboxymethoxy)benzoic acid.
What is the SMILES notation for 5-[(2S)-2-(benzenesulfonamido)-3-oxo-3-(3-phenylpropylamino)propyl]-2-(carboxymethoxy)benzoic acid?
The canonical SMILES for 5-[(2S)-2-(benzenesulfonamido)-3-oxo-3-(3-phenylpropylamino)propyl]-2-(carboxymethoxy)benzoic acid is O=C(O)COc1ccc(C[C@H](NS(=O)(=O)c2ccccc2)C(=O)NCCCc2ccccc2)cc1C(=O)O.
What is the InChIKey of 5-[(2S)-2-(benzenesulfonamido)-3-oxo-3-(3-phenylpropylamino)propyl]-2-(carboxymethoxy)benzoic acid?
The InChIKey is APDCDMUBYGXWDK-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H28N2O8S/c30-25(31)18-37-24-14-13-20(16-22(24)27(33)34)17-23(29-38(35,36)21-11-5-2-6-12-21)26(32)28-15-7-10-19-8-3-1-4-9-19/h1-6,8-9,11-14,16,23,29H,7,10,15,17-18H2,(H,28,32)(H,30,31)(H,33,34)/t23-/m0/s1.
What are the key properties of 5-[(2S)-2-(benzenesulfonamido)-3-oxo-3-(3-phenylpropylamino)propyl]-2-(carboxymethoxy)benzoic acid?
5-[(2S)-2-(benzenesulfonamido)-3-oxo-3-(3-phenylpropylamino)propyl]-2-(carboxymethoxy)benzoic acid has a molecular weight of 540.59 g/mol, XLogP of 2.49, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-2-(benzenesulfonamido)-3-oxo-3-(3-phenylpropylamino)propyl]-2-(carboxymethoxy)benzoic acid is sourced from PubChem (CID 10119675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).