tert-butyl N-[(2S,3R)-3-methyl-1-[(4-nitrophenyl)methylsulfonylamino]-1-oxopentan-2-yl]carbamate

C18H27N3O7S — CID 99793865

IUPACtert-butyl N-[(2S,3R)-3-methyl-1-[(4-nitrophenyl)methylsulfonylamino]-1-oxopentan-2-yl]carbamate
SMILESCC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H27N3O7S/c1-6-12(2)15(19-17(23)28-18(3,4)5)16(22)20-29(26,27)11-13-7-9-14(10-8-13)21(24)25/h7-10,12,15H,6,11H2,1-5H3,(H,19,23)(H,20,22)/t12-,15+/m1/s1
InChIKeyPMWVNNIFRMEUMU-DOMZBBRYSA-N
MW429.50 g/mol
LogP2.48
Rot. Bonds8

About tert-butyl N-[(2S,3R)-3-methyl-1-[(4-nitrophenyl)methylsulfonylamino]-1-oxopentan-2-yl]carbamate

tert-butyl N-[(2S,3R)-3-methyl-1-[(4-nitrophenyl)methylsulfonylamino]-1-oxopentan-2-yl]carbamate (PubChem CID 99793865) has the molecular formula C18H27N3O7S and a molecular weight of 429.50 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-3-methyl-1-[(4-nitrophenyl)methylsulfonylamino]-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R)-3-methyl-1-[(4-nitrophenyl)methylsulfonylamino]-1-oxopentan-2-yl]carbamate
PubChem CID99793865
Molecular FormulaC18H27N3O7S
Molecular Weight429.50 g/mol
Exact Mass429.16
IUPAC Nametert-butyl N-[(2S,3R)-3-methyl-1-[(4-nitrophenyl)methylsulfonylamino]-1-oxopentan-2-yl]carbamate
SMILESCC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H27N3O7S/c1-6-12(2)15(19-17(23)28-18(3,4)5)16(22)20-29(26,27)11-13-7-9-14(10-8-13)21(24)25/h7-10,12,15H,6,11H2,1-5H3,(H,19,23)(H,20,22)/t12-,15+/m1/s1
InChIKeyPMWVNNIFRMEUMU-DOMZBBRYSA-N
XLogP2.48
TPSA144.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 52.48
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

(4-nitrophenyl)methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylbutanoate
CID 101032628
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)(113C)propanoic acid
CID 165413550
(3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)butanoic acid
CID 158338222
tert-butyl N-[(4-methylphenyl)methylsulfonyl]carbamate
CID 159326280
tert-butyl N-methyl-N-[2-[(4-nitrophenyl)methylsulfonylamino]ethyl]carbamate
CID 52872862
4-O-tert-butyl 1-O-ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)butanedioate
CID 67096838
tert-butyl N-[(1S)-1-(4-nitrophenyl)ethyl]carbamate
CID 54477088
(4-nitrophenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7021877
3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-nitrophenyl)butanoic acid
CID 14769462
(2S)-2-[(4-nitrophenyl)methylsulfonylamino]propanoic acid
CID 28523651
(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
CID 87795968
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate
CID 14365062

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-3-methyl-1-[(4-nitrophenyl)methylsulfonylamino]-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R)-3-methyl-1-[(4-nitrophenyl)methylsulfonylamino]-1-oxopentan-2-yl]carbamate (CID 99793865) is tert-butyl N-[(2S,3R)-3-methyl-1-[(4-nitrophenyl)methylsulfonylamino]-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R)-3-methyl-1-[(4-nitrophenyl)methylsulfonylamino]-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R)-3-methyl-1-[(4-nitrophenyl)methylsulfonylamino]-1-oxopentan-2-yl]carbamate is CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of tert-butyl N-[(2S,3R)-3-methyl-1-[(4-nitrophenyl)methylsulfonylamino]-1-oxopentan-2-yl]carbamate?
The InChIKey is PMWVNNIFRMEUMU-DOMZBBRYSA-N. The full InChI is InChI=1S/C18H27N3O7S/c1-6-12(2)15(19-17(23)28-18(3,4)5)16(22)20-29(26,27)11-13-7-9-14(10-8-13)21(24)25/h7-10,12,15H,6,11H2,1-5H3,(H,19,23)(H,20,22)/t12-,15+/m1/s1.
What are the key properties of tert-butyl N-[(2S,3R)-3-methyl-1-[(4-nitrophenyl)methylsulfonylamino]-1-oxopentan-2-yl]carbamate?
tert-butyl N-[(2S,3R)-3-methyl-1-[(4-nitrophenyl)methylsulfonylamino]-1-oxopentan-2-yl]carbamate has a molecular weight of 429.50 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R)-3-methyl-1-[(4-nitrophenyl)methylsulfonylamino]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 99793865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).