(2S)-2-amino-5-oxo-5-(4-phenoxyanilino)pentane-1-sulfonic acid

C17H20N2O5S — CID 24901639

IUPAC(2S)-2-amino-5-oxo-5-(4-phenoxyanilino)pentane-1-sulfonic acid
SMILESN[C@@H](CCC(=O)Nc1ccc(Oc2ccccc2)cc1)CS(=O)(=O)O
InChIInChI=1S/C17H20N2O5S/c18-13(12-25(21,22)23)6-11-17(20)19-14-7-9-16(10-8-14)24-15-4-2-1-3-5-15/h1-5,7-10,13H,6,11-12,18H2,(H,19,20)(H,21,22,23)/t13-/m0/s1
InChIKeyRBIRHCWDVXRVGI-ZDUSSCGKSA-N
MW364.42 g/mol
LogP2.41
Rot. Bonds8

About (2S)-2-amino-5-oxo-5-(4-phenoxyanilino)pentane-1-sulfonic acid

(2S)-2-amino-5-oxo-5-(4-phenoxyanilino)pentane-1-sulfonic acid (PubChem CID 24901639) has the molecular formula C17H20N2O5S and a molecular weight of 364.42 g/mol. Its IUPAC name is (2S)-2-amino-5-oxo-5-(4-phenoxyanilino)pentane-1-sulfonic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-oxo-5-(4-phenoxyanilino)pentane-1-sulfonic acid
PubChem CID24901639
Molecular FormulaC17H20N2O5S
Molecular Weight364.42 g/mol
Exact Mass364.11
IUPAC Name(2S)-2-amino-5-oxo-5-(4-phenoxyanilino)pentane-1-sulfonic acid
SMILESN[C@@H](CCC(=O)Nc1ccc(Oc2ccccc2)cc1)CS(=O)(=O)O
InChIInChI=1S/C17H20N2O5S/c18-13(12-25(21,22)23)6-11-17(20)19-14-7-9-16(10-8-14)24-15-4-2-1-3-5-15/h1-5,7-10,13H,6,11-12,18H2,(H,19,20)(H,21,22,23)/t13-/m0/s1
InChIKeyRBIRHCWDVXRVGI-ZDUSSCGKSA-N
XLogP2.41
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-4-[(4-phenoxyphenyl)carbamoyl]butanoic acid
CID 24901615
(3S)-3-amino-5-[(4-phenoxyphenyl)carbamoyl]pentanoic acid
CID 24901630
4-[(2S)-2-amino-N-(4-phenoxyphenyl)pentanediamido]butanoic acid
CID 24901633
(2S)-2-amino-N-(2-aminoethyl)-N''-(4-phenoxyphenyl)pentanediamide
CID 24901635
(4S)-4-amino-5-hydroxy-N-(4-phenoxyphenyl)pentanamide
CID 24901636
(4S)-4,5-diamino-N-(4-phenoxyphenyl)pentanamide
CID 24901637
N-(4-ethoxyphenyl)-1-(methylsulfonyl)piperidine-4-carboxamide
CID 893606
N-(4-phenoxyphenyl)-7-sulfanylheptanamide
CID 11232751
1-(Butyl sulfonyl)-N-(4-isopropoxyphenyl)piperidine-3-carboxamide
CID 45482503
2-amino-N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]acetamide
CID 53378637
(4S)-4-amino-5-methoxy-N-(4-phenoxyphenyl)pentanamide
CID 24901638
N-(2-hydroxyethyl)-N'-(4-phenoxyphenyl)butanediamide
CID 657700

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-oxo-5-(4-phenoxyanilino)pentane-1-sulfonic acid?
The IUPAC name of (2S)-2-amino-5-oxo-5-(4-phenoxyanilino)pentane-1-sulfonic acid (CID 24901639) is (2S)-2-amino-5-oxo-5-(4-phenoxyanilino)pentane-1-sulfonic acid.
What is the SMILES notation for (2S)-2-amino-5-oxo-5-(4-phenoxyanilino)pentane-1-sulfonic acid?
The canonical SMILES for (2S)-2-amino-5-oxo-5-(4-phenoxyanilino)pentane-1-sulfonic acid is N[C@@H](CCC(=O)Nc1ccc(Oc2ccccc2)cc1)CS(=O)(=O)O.
What is the InChIKey of (2S)-2-amino-5-oxo-5-(4-phenoxyanilino)pentane-1-sulfonic acid?
The InChIKey is RBIRHCWDVXRVGI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H20N2O5S/c18-13(12-25(21,22)23)6-11-17(20)19-14-7-9-16(10-8-14)24-15-4-2-1-3-5-15/h1-5,7-10,13H,6,11-12,18H2,(H,19,20)(H,21,22,23)/t13-/m0/s1.
What are the key properties of (2S)-2-amino-5-oxo-5-(4-phenoxyanilino)pentane-1-sulfonic acid?
(2S)-2-amino-5-oxo-5-(4-phenoxyanilino)pentane-1-sulfonic acid has a molecular weight of 364.42 g/mol, XLogP of 2.41, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-oxo-5-(4-phenoxyanilino)pentane-1-sulfonic acid is sourced from PubChem (CID 24901639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).