methyl (2S,3S)-3-methyl-2-[[(2S)-2-[(4-nitrophenyl)sulfonylamino]propanoyl]amino]pentanoate

C16H23N3O7S — CID 155717775

IUPACmethyl (2S,3S)-3-methyl-2-[[(2S)-2-[(4-nitrophenyl)sulfonylamino]propanoyl]amino]pentanoate
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](C)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)OC
InChIInChI=1S/C16H23N3O7S/c1-5-10(2)14(16(21)26-4)17-15(20)11(3)18-27(24,25)13-8-6-12(7-9-13)19(22)23/h6-11,14,18H,5H2,1-4H3,(H,17,20)/t10-,11-,14-/m0/s1
InChIKeyFOESZIIUBFFOQX-MJVIPROJSA-N
MW401.44 g/mol
LogP0.97
Rot. Bonds9

About methyl (2S,3S)-3-methyl-2-[[(2S)-2-[(4-nitrophenyl)sulfonylamino]propanoyl]amino]pentanoate

methyl (2S,3S)-3-methyl-2-[[(2S)-2-[(4-nitrophenyl)sulfonylamino]propanoyl]amino]pentanoate (PubChem CID 155717775) has the molecular formula C16H23N3O7S and a molecular weight of 401.44 g/mol. Its IUPAC name is methyl (2S,3S)-3-methyl-2-[[(2S)-2-[(4-nitrophenyl)sulfonylamino]propanoyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-methyl-2-[[(2S)-2-[(4-nitrophenyl)sulfonylamino]propanoyl]amino]pentanoate
PubChem CID155717775
Molecular FormulaC16H23N3O7S
Molecular Weight401.44 g/mol
Exact Mass401.13
IUPAC Namemethyl (2S,3S)-3-methyl-2-[[(2S)-2-[(4-nitrophenyl)sulfonylamino]propanoyl]amino]pentanoate
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](C)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)OC
InChIInChI=1S/C16H23N3O7S/c1-5-10(2)14(16(21)26-4)17-15(20)11(3)18-27(24,25)13-8-6-12(7-9-13)19(22)23/h6-11,14,18H,5H2,1-4H3,(H,17,20)/t10-,11-,14-/m0/s1
InChIKeyFOESZIIUBFFOQX-MJVIPROJSA-N
XLogP0.97
TPSA144.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 50.97
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'}

Analyze methyl (2S,3S)-3-methyl-2-[[(2S)-2-[(4-nitrophenyl)sulfonylamino]propanoyl]amino]pentanoate 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

methyl 3-methyl-2-[[2-[(4-nitrophenyl)sulfonylamino]acetyl]amino]pentanoate
CID 155270917
(2R)-2-[(4-nitrophenyl)sulfonylamino]-N-propylpropanamide
CID 8800730
methyl (2R)-3-(4-nitrophenyl)-2-[(4-nitrophenyl)sulfonylamino]propanoate
CID 140538332
methyl (2S)-3-(4-nitrophenyl)-2-[(4-nitrophenyl)sulfonylamino]propanoate
CID 86631884
4-nitro-N-pentan-3-ylbenzenesulfonamide
CID 885109
(2S)-N-[(2R)-butan-2-yl]-2-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 34675609
[(2S,3S)-3-[(4-nitrophenyl)sulfonylamino]butan-2-yl]carbamic acid
CID 146597125
butan-2-yl N-(4-nitrophenyl)sulfonylcarbamate
CID 20976288
3-[(4-nitrophenyl)sulfonylamino]butan-2-yl carbamate
CID 175152926
methyl (2R)-3-methyl-2-[(3-nitrophenyl)sulfonylamino]butanoate
CID 10914072
methyl (E)-2-[(4-nitrophenyl)sulfonylamino]-6-oxohex-4-enoate
CID 143782433
(2S)-2-[[(2S)-3-methyl-2-[(4-nitrophenyl)sulfonylamino]butanoyl]amino]butanedioic acid
CID 175750273

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-methyl-2-[[(2S)-2-[(4-nitrophenyl)sulfonylamino]propanoyl]amino]pentanoate?
The IUPAC name of methyl (2S,3S)-3-methyl-2-[[(2S)-2-[(4-nitrophenyl)sulfonylamino]propanoyl]amino]pentanoate (CID 155717775) is methyl (2S,3S)-3-methyl-2-[[(2S)-2-[(4-nitrophenyl)sulfonylamino]propanoyl]amino]pentanoate.
What is the SMILES notation for methyl (2S,3S)-3-methyl-2-[[(2S)-2-[(4-nitrophenyl)sulfonylamino]propanoyl]amino]pentanoate?
The canonical SMILES for methyl (2S,3S)-3-methyl-2-[[(2S)-2-[(4-nitrophenyl)sulfonylamino]propanoyl]amino]pentanoate is CC[C@H](C)[C@H](NC(=O)[C@H](C)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)OC.
What is the InChIKey of methyl (2S,3S)-3-methyl-2-[[(2S)-2-[(4-nitrophenyl)sulfonylamino]propanoyl]amino]pentanoate?
The InChIKey is FOESZIIUBFFOQX-MJVIPROJSA-N. The full InChI is InChI=1S/C16H23N3O7S/c1-5-10(2)14(16(21)26-4)17-15(20)11(3)18-27(24,25)13-8-6-12(7-9-13)19(22)23/h6-11,14,18H,5H2,1-4H3,(H,17,20)/t10-,11-,14-/m0/s1.
What are the key properties of methyl (2S,3S)-3-methyl-2-[[(2S)-2-[(4-nitrophenyl)sulfonylamino]propanoyl]amino]pentanoate?
methyl (2S,3S)-3-methyl-2-[[(2S)-2-[(4-nitrophenyl)sulfonylamino]propanoyl]amino]pentanoate has a molecular weight of 401.44 g/mol, XLogP of 0.97, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-methyl-2-[[(2S)-2-[(4-nitrophenyl)sulfonylamino]propanoyl]amino]pentanoate is sourced from PubChem (CID 155717775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).