methyl 3-methyl-2-[[2-[(4-nitrophenyl)sulfonylamino]acetyl]amino]pentanoate

C15H21N3O7S — CID 155270917

IUPACmethyl 3-methyl-2-[[2-[(4-nitrophenyl)sulfonylamino]acetyl]amino]pentanoate
SMILESCCC(C)C(NC(=O)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)OC
InChIInChI=1S/C15H21N3O7S/c1-4-10(2)14(15(20)25-3)17-13(19)9-16-26(23,24)12-7-5-11(6-8-12)18(21)22/h5-8,10,14,16H,4,9H2,1-3H3,(H,17,19)
InChIKeyPXUIMXLZZLAOFH-UHFFFAOYSA-N
MW387.41 g/mol
LogP0.58
Rot. Bonds9

About methyl 3-methyl-2-[[2-[(4-nitrophenyl)sulfonylamino]acetyl]amino]pentanoate

methyl 3-methyl-2-[[2-[(4-nitrophenyl)sulfonylamino]acetyl]amino]pentanoate (PubChem CID 155270917) has the molecular formula C15H21N3O7S and a molecular weight of 387.41 g/mol. Its IUPAC name is methyl 3-methyl-2-[[2-[(4-nitrophenyl)sulfonylamino]acetyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[[2-[(4-nitrophenyl)sulfonylamino]acetyl]amino]pentanoate
PubChem CID155270917
Molecular FormulaC15H21N3O7S
Molecular Weight387.41 g/mol
Exact Mass387.11
IUPAC Namemethyl 3-methyl-2-[[2-[(4-nitrophenyl)sulfonylamino]acetyl]amino]pentanoate
SMILESCCC(C)C(NC(=O)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)OC
InChIInChI=1S/C15H21N3O7S/c1-4-10(2)14(15(20)25-3)17-13(19)9-16-26(23,24)12-7-5-11(6-8-12)18(21)22/h5-8,10,14,16H,4,9H2,1-3H3,(H,17,19)
InChIKeyPXUIMXLZZLAOFH-UHFFFAOYSA-N
XLogP0.58
TPSA144.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 50.58
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

methyl (2S,3S)-3-methyl-2-[[(2S)-2-[(4-nitrophenyl)sulfonylamino]propanoyl]amino]pentanoate
CID 155717775
methyl (2S,3S)-2-[3-(2,4-dinitroanilino)propanoylamino]-3-methylpentanoate
CID 10452475
N-(2-hydroxybutyl)-4-nitrobenzenesulfonamide
CID 113492787
[2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate
CID 8808546
N-[2-[2-[1-(4-methoxyphenyl)ethenyl]hydrazinyl]-2-oxoethyl]-4-nitrobenzenesulfonamide
CID 6997955
butan-2-yl N-(4-nitrophenyl)sulfonylcarbamate
CID 20976288
4-nitrobenzenesulfonyl chloride;4-nitro-N-(2-oxopropyl)benzenesulfonamide
CID 91082928
N-(2-methylpropyl)-4-nitrobenzenesulfonamide;hydrochloride
CID 70066584
methyl (2S)-3-(4-nitrophenyl)-2-[(4-nitrophenyl)sulfonylamino]propanoate
CID 86631884
methyl (2R)-3-(4-nitrophenyl)-2-[(4-nitrophenyl)sulfonylamino]propanoate
CID 140538332
(2S,3S)-2-[[(4S)-4-amino-3-hydroxy-5-(4-nitrophenyl)pentanoyl]amino]-3-methylpentanoic acid
CID 67912165
N-(hexan-2-ylideneamino)-2-[(4-nitrophenyl)sulfonylamino]acetamide
CID 4102747

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[[2-[(4-nitrophenyl)sulfonylamino]acetyl]amino]pentanoate?
The IUPAC name of methyl 3-methyl-2-[[2-[(4-nitrophenyl)sulfonylamino]acetyl]amino]pentanoate (CID 155270917) is methyl 3-methyl-2-[[2-[(4-nitrophenyl)sulfonylamino]acetyl]amino]pentanoate.
What is the SMILES notation for methyl 3-methyl-2-[[2-[(4-nitrophenyl)sulfonylamino]acetyl]amino]pentanoate?
The canonical SMILES for methyl 3-methyl-2-[[2-[(4-nitrophenyl)sulfonylamino]acetyl]amino]pentanoate is CCC(C)C(NC(=O)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)OC.
What is the InChIKey of methyl 3-methyl-2-[[2-[(4-nitrophenyl)sulfonylamino]acetyl]amino]pentanoate?
The InChIKey is PXUIMXLZZLAOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O7S/c1-4-10(2)14(15(20)25-3)17-13(19)9-16-26(23,24)12-7-5-11(6-8-12)18(21)22/h5-8,10,14,16H,4,9H2,1-3H3,(H,17,19).
What are the key properties of methyl 3-methyl-2-[[2-[(4-nitrophenyl)sulfonylamino]acetyl]amino]pentanoate?
methyl 3-methyl-2-[[2-[(4-nitrophenyl)sulfonylamino]acetyl]amino]pentanoate has a molecular weight of 387.41 g/mol, XLogP of 0.58, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[[2-[(4-nitrophenyl)sulfonylamino]acetyl]amino]pentanoate is sourced from PubChem (CID 155270917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).