(3S)-4-[(2-methylpropan-2-yl)oxy]-3-[(2-nitrophenyl)sulfonylamino]-4-oxobutanoic acid

C14H18N2O8S — CID 141070873

IUPAC(3S)-4-[(2-methylpropan-2-yl)oxy]-3-[(2-nitrophenyl)sulfonylamino]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)[C@H](CC(=O)O)NS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O8S/c1-14(2,3)24-13(19)9(8-12(17)18)15-25(22,23)11-7-5-4-6-10(11)16(20)21/h4-7,9,15H,8H2,1-3H3,(H,17,18)/t9-/m0/s1
InChIKeySAZLIFNJKOKZNV-VIFPVBQESA-N
MW374.37 g/mol
LogP1.06
Rot. Bonds7

About (3S)-4-[(2-methylpropan-2-yl)oxy]-3-[(2-nitrophenyl)sulfonylamino]-4-oxobutanoic acid

(3S)-4-[(2-methylpropan-2-yl)oxy]-3-[(2-nitrophenyl)sulfonylamino]-4-oxobutanoic acid (PubChem CID 141070873) has the molecular formula C14H18N2O8S and a molecular weight of 374.37 g/mol. Its IUPAC name is (3S)-4-[(2-methylpropan-2-yl)oxy]-3-[(2-nitrophenyl)sulfonylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-[(2-methylpropan-2-yl)oxy]-3-[(2-nitrophenyl)sulfonylamino]-4-oxobutanoic acid
PubChem CID141070873
Molecular FormulaC14H18N2O8S
Molecular Weight374.37 g/mol
Exact Mass374.08
IUPAC Name(3S)-4-[(2-methylpropan-2-yl)oxy]-3-[(2-nitrophenyl)sulfonylamino]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)[C@H](CC(=O)O)NS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O8S/c1-14(2,3)24-13(19)9(8-12(17)18)15-25(22,23)11-7-5-4-6-10(11)16(20)21/h4-7,9,15H,8H2,1-3H3,(H,17,18)/t9-/m0/s1
InChIKeySAZLIFNJKOKZNV-VIFPVBQESA-N
XLogP1.06
TPSA152.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.37
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(2-nitrophenyl)sulfonylamino]butanedioic acid
CID 53474586
(3R)-3-[(4-chlorophenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 90891648
tert-butyl (2S)-3-(2,6-difluoro-4-methylphenyl)-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoyl]amino]propanoate
CID 138660314
tert-butyl (2S)-3-(3,4-dimethylphenyl)-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoyl]amino]propanoate
CID 126559293
(2S)-4-methyl-2-[(2-nitrophenyl)sulfonylamino]pentanoic acid
CID 702569
(2R)-2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 767454
2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 4668880
(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 767456
propan-2-yl (2S)-4-iodo-2-[(2-nitrophenyl)sulfonylamino]butanoate
CID 139801315
tert-butyl (2R,5S)-2-[(3,4-dimethylphenyl)methyl]-5-[(2-nitrophenyl)sulfonylamino]-4-oxohexanoate
CID 161211928
tert-butyl (2R,5S)-5-[(2-nitrophenyl)sulfonylamino]-4-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)hexanoate
CID 152906999
(2S)-10-(methylamino)-2-[(2-nitrophenyl)sulfonylamino]decanoic acid
CID 67542806

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(2-methylpropan-2-yl)oxy]-3-[(2-nitrophenyl)sulfonylamino]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-[(2-methylpropan-2-yl)oxy]-3-[(2-nitrophenyl)sulfonylamino]-4-oxobutanoic acid (CID 141070873) is (3S)-4-[(2-methylpropan-2-yl)oxy]-3-[(2-nitrophenyl)sulfonylamino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-[(2-methylpropan-2-yl)oxy]-3-[(2-nitrophenyl)sulfonylamino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-[(2-methylpropan-2-yl)oxy]-3-[(2-nitrophenyl)sulfonylamino]-4-oxobutanoic acid is CC(C)(C)OC(=O)[C@H](CC(=O)O)NS(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of (3S)-4-[(2-methylpropan-2-yl)oxy]-3-[(2-nitrophenyl)sulfonylamino]-4-oxobutanoic acid?
The InChIKey is SAZLIFNJKOKZNV-VIFPVBQESA-N. The full InChI is InChI=1S/C14H18N2O8S/c1-14(2,3)24-13(19)9(8-12(17)18)15-25(22,23)11-7-5-4-6-10(11)16(20)21/h4-7,9,15H,8H2,1-3H3,(H,17,18)/t9-/m0/s1.
What are the key properties of (3S)-4-[(2-methylpropan-2-yl)oxy]-3-[(2-nitrophenyl)sulfonylamino]-4-oxobutanoic acid?
(3S)-4-[(2-methylpropan-2-yl)oxy]-3-[(2-nitrophenyl)sulfonylamino]-4-oxobutanoic acid has a molecular weight of 374.37 g/mol, XLogP of 1.06, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(2-methylpropan-2-yl)oxy]-3-[(2-nitrophenyl)sulfonylamino]-4-oxobutanoic acid is sourced from PubChem (CID 141070873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).