tert-butyl (2S)-4-methyl-2-[(4-nitrophenyl)sulfonylamino]pentanoate

C16H24N2O6S — CID 10970738

IUPACtert-butyl (2S)-4-methyl-2-[(4-nitrophenyl)sulfonylamino]pentanoate
SMILESCC(C)C[C@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H24N2O6S/c1-11(2)10-14(15(19)24-16(3,4)5)17-25(22,23)13-8-6-12(7-9-13)18(20)21/h6-9,11,14,17H,10H2,1-5H3/t14-/m0/s1
InChIKeyHXRYKJRCABDEHI-AWEZNQCLSA-N
MW372.44 g/mol
LogP2.63
Rot. Bonds7

About tert-butyl (2S)-4-methyl-2-[(4-nitrophenyl)sulfonylamino]pentanoate

tert-butyl (2S)-4-methyl-2-[(4-nitrophenyl)sulfonylamino]pentanoate (PubChem CID 10970738) has the molecular formula C16H24N2O6S and a molecular weight of 372.44 g/mol. Its IUPAC name is tert-butyl (2S)-4-methyl-2-[(4-nitrophenyl)sulfonylamino]pentanoate.

Molecular Properties

Compound Nametert-butyl (2S)-4-methyl-2-[(4-nitrophenyl)sulfonylamino]pentanoate
PubChem CID10970738
Molecular FormulaC16H24N2O6S
Molecular Weight372.44 g/mol
Exact Mass372.14
IUPAC Nametert-butyl (2S)-4-methyl-2-[(4-nitrophenyl)sulfonylamino]pentanoate
SMILESCC(C)C[C@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H24N2O6S/c1-11(2)10-14(15(19)24-16(3,4)5)17-25(22,23)13-8-6-12(7-9-13)18(20)21/h6-9,11,14,17H,10H2,1-5H3/t14-/m0/s1
InChIKeyHXRYKJRCABDEHI-AWEZNQCLSA-N
XLogP2.63
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

tert-butyl 4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 14666516
tert-butyl (2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-4-methylpentanoate
CID 10767122
methyl (2S)-3-(4-nitrophenyl)-2-[(4-nitrophenyl)sulfonylamino]propanoate
CID 86631884
methyl (2R)-3-(4-nitrophenyl)-2-[(4-nitrophenyl)sulfonylamino]propanoate
CID 140538332
tert-butyl (2S)-2-(methanesulfonamido)-4-methylpentanoate
CID 86641981
tert-butyl (2S)-2-[(4-bromophenyl)sulfamoylamino]-4-methylpentanoate
CID 90397184
propan-2-yl (2R)-4-bromo-2-[(4-nitrophenyl)sulfonylamino]butanoate
CID 139765023
tert-butyl 2-[[(3S,4S)-4-amino-3-hydroxy-5-(4-nitrophenyl)pentanoyl]amino]-4-methylpentanoate
CID 56633865
methyl 2-[(4-chlorophenyl)sulfonylamino]-4-methylpentanoate
CID 2765031
3-hydroxy-2-[(4-nitrophenyl)sulfonylamino]propanoic acid
CID 16782521
1-O,1-O-ditert-butyl 2-O-[(4-nitrophenyl)methyl] (2R)-4-methylpentane-1,1,2-tricarboxylate
CID 70069192
tert-butyl (2S)-5-amino-2-[[(2S)-2-[[(2S)-3-methyl-2-[(4-nitrophenyl)sulfonylamino]butanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoate
CID 178167964

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-methyl-2-[(4-nitrophenyl)sulfonylamino]pentanoate?
The IUPAC name of tert-butyl (2S)-4-methyl-2-[(4-nitrophenyl)sulfonylamino]pentanoate (CID 10970738) is tert-butyl (2S)-4-methyl-2-[(4-nitrophenyl)sulfonylamino]pentanoate.
What is the SMILES notation for tert-butyl (2S)-4-methyl-2-[(4-nitrophenyl)sulfonylamino]pentanoate?
The canonical SMILES for tert-butyl (2S)-4-methyl-2-[(4-nitrophenyl)sulfonylamino]pentanoate is CC(C)C[C@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-4-methyl-2-[(4-nitrophenyl)sulfonylamino]pentanoate?
The InChIKey is HXRYKJRCABDEHI-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H24N2O6S/c1-11(2)10-14(15(19)24-16(3,4)5)17-25(22,23)13-8-6-12(7-9-13)18(20)21/h6-9,11,14,17H,10H2,1-5H3/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-4-methyl-2-[(4-nitrophenyl)sulfonylamino]pentanoate?
tert-butyl (2S)-4-methyl-2-[(4-nitrophenyl)sulfonylamino]pentanoate has a molecular weight of 372.44 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-methyl-2-[(4-nitrophenyl)sulfonylamino]pentanoate is sourced from PubChem (CID 10970738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).