(4S)-5-(benzenesulfonamido)-4-[formyl-[(2-methylpropan-2-yl)oxy]amino]-5-oxopentanoic acid

C16H22N2O7S — CID 89346673

IUPAC(4S)-5-(benzenesulfonamido)-4-[formyl-[(2-methylpropan-2-yl)oxy]amino]-5-oxopentanoic acid
SMILESCC(C)(C)ON(C=O)[C@@H](CCC(=O)O)C(=O)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H22N2O7S/c1-16(2,3)25-18(11-19)13(9-10-14(20)21)15(22)17-26(23,24)12-7-5-4-6-8-12/h4-8,11,13H,9-10H2,1-3H3,(H,17,22)(H,20,21)/t13-/m0/s1
InChIKeyYPKNKNVGCQRHRS-ZDUSSCGKSA-N
MW386.43 g/mol
LogP0.91
Rot. Bonds9

About (4S)-5-(benzenesulfonamido)-4-[formyl-[(2-methylpropan-2-yl)oxy]amino]-5-oxopentanoic acid

(4S)-5-(benzenesulfonamido)-4-[formyl-[(2-methylpropan-2-yl)oxy]amino]-5-oxopentanoic acid (PubChem CID 89346673) has the molecular formula C16H22N2O7S and a molecular weight of 386.43 g/mol. Its IUPAC name is (4S)-5-(benzenesulfonamido)-4-[formyl-[(2-methylpropan-2-yl)oxy]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-(benzenesulfonamido)-4-[formyl-[(2-methylpropan-2-yl)oxy]amino]-5-oxopentanoic acid
PubChem CID89346673
Molecular FormulaC16H22N2O7S
Molecular Weight386.43 g/mol
Exact Mass386.11
IUPAC Name(4S)-5-(benzenesulfonamido)-4-[formyl-[(2-methylpropan-2-yl)oxy]amino]-5-oxopentanoic acid
SMILESCC(C)(C)ON(C=O)[C@@H](CCC(=O)O)C(=O)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H22N2O7S/c1-16(2,3)25-18(11-19)13(9-10-14(20)21)15(22)17-26(23,24)12-7-5-4-6-8-12/h4-8,11,13H,9-10H2,1-3H3,(H,17,22)(H,20,21)/t13-/m0/s1
InChIKeyYPKNKNVGCQRHRS-ZDUSSCGKSA-N
XLogP0.91
TPSA130.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4S)-5-(benzenesulfonamido)-4-[formyl-[(2-methylpropan-2-yl)oxy]amino]-5-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[formyl-[(2-methylpropan-2-yl)oxy]amino]-5-oxo-5-phenylmethoxypentanoic acid
CID 90945491
(2S)-N-(benzenesulfonyl)-2-bromopentanamide
CID 7035642
4-(benzenesulfonamido)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 22975704
ethyl 2-amino-3-(benzenesulfonamido)-3-oxopropanoate
CID 103308934
2-[formyl-[(2-methylpropan-2-yl)oxy]amino]-N-(2-methoxyethyl)-3-phenylpropanamide
CID 91537735
N-(benzenesulfonyl)-4-methylpentanamide
CID 47108729
N-(benzenesulfonyl)-2,2-dimethyl-4-oxobutanamide
CID 91092490
benzenesulfonamide;tert-butyl N-[3-(benzenesulfonamido)-3-oxopropyl]carbamate;methane;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 161337675
N-(benzenesulfonyl)-2,2-dichloroacetamide
CID 3778605
N,N'-bis(benzenesulfonyl)butanediamide
CID 12893964
2-[[formyl(hydroxy)amino]methyl]-4-methyl-N-(4-phenylphenyl)sulfonylpentanamide
CID 11418272
N-(benzenesulfonyl)-2,2,3-trimethylbutanamide
CID 69481639

Frequently Asked Questions

What is the IUPAC name of (4S)-5-(benzenesulfonamido)-4-[formyl-[(2-methylpropan-2-yl)oxy]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-(benzenesulfonamido)-4-[formyl-[(2-methylpropan-2-yl)oxy]amino]-5-oxopentanoic acid (CID 89346673) is (4S)-5-(benzenesulfonamido)-4-[formyl-[(2-methylpropan-2-yl)oxy]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-(benzenesulfonamido)-4-[formyl-[(2-methylpropan-2-yl)oxy]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-(benzenesulfonamido)-4-[formyl-[(2-methylpropan-2-yl)oxy]amino]-5-oxopentanoic acid is CC(C)(C)ON(C=O)[C@@H](CCC(=O)O)C(=O)NS(=O)(=O)c1ccccc1.
What is the InChIKey of (4S)-5-(benzenesulfonamido)-4-[formyl-[(2-methylpropan-2-yl)oxy]amino]-5-oxopentanoic acid?
The InChIKey is YPKNKNVGCQRHRS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22N2O7S/c1-16(2,3)25-18(11-19)13(9-10-14(20)21)15(22)17-26(23,24)12-7-5-4-6-8-12/h4-8,11,13H,9-10H2,1-3H3,(H,17,22)(H,20,21)/t13-/m0/s1.
What are the key properties of (4S)-5-(benzenesulfonamido)-4-[formyl-[(2-methylpropan-2-yl)oxy]amino]-5-oxopentanoic acid?
(4S)-5-(benzenesulfonamido)-4-[formyl-[(2-methylpropan-2-yl)oxy]amino]-5-oxopentanoic acid has a molecular weight of 386.43 g/mol, XLogP of 0.91, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(benzenesulfonamido)-4-[formyl-[(2-methylpropan-2-yl)oxy]amino]-5-oxopentanoic acid is sourced from PubChem (CID 89346673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).