methyl (2R)-4-methyl-2-[[2-[2-(4-nitrophenyl)sulfanylacetyl]oxyacetyl]amino]pentanoate

C17H22N2O7S — CID 8578808

IUPACmethyl (2R)-4-methyl-2-[[2-[2-(4-nitrophenyl)sulfanylacetyl]oxyacetyl]amino]pentanoate
SMILESCOC(=O)[C@@H](CC(C)C)NC(=O)COC(=O)CSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H22N2O7S/c1-11(2)8-14(17(22)25-3)18-15(20)9-26-16(21)10-27-13-6-4-12(5-7-13)19(23)24/h4-7,11,14H,8-10H2,1-3H3,(H,18,20)/t14-/m1/s1
InChIKeyWHWPZOOOKFQINT-CQSZACIVSA-N
MW398.44 g/mol
LogP1.93
Rot. Bonds10

About methyl (2R)-4-methyl-2-[[2-[2-(4-nitrophenyl)sulfanylacetyl]oxyacetyl]amino]pentanoate

methyl (2R)-4-methyl-2-[[2-[2-(4-nitrophenyl)sulfanylacetyl]oxyacetyl]amino]pentanoate (PubChem CID 8578808) has the molecular formula C17H22N2O7S and a molecular weight of 398.44 g/mol. Its IUPAC name is methyl (2R)-4-methyl-2-[[2-[2-(4-nitrophenyl)sulfanylacetyl]oxyacetyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl (2R)-4-methyl-2-[[2-[2-(4-nitrophenyl)sulfanylacetyl]oxyacetyl]amino]pentanoate
PubChem CID8578808
Molecular FormulaC17H22N2O7S
Molecular Weight398.44 g/mol
Exact Mass398.11
IUPAC Namemethyl (2R)-4-methyl-2-[[2-[2-(4-nitrophenyl)sulfanylacetyl]oxyacetyl]amino]pentanoate
SMILESCOC(=O)[C@@H](CC(C)C)NC(=O)COC(=O)CSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H22N2O7S/c1-11(2)8-14(17(22)25-3)18-15(20)9-26-16(21)10-27-13-6-4-12(5-7-13)19(23)24/h4-7,11,14H,8-10H2,1-3H3,(H,18,20)/t14-/m1/s1
InChIKeyWHWPZOOOKFQINT-CQSZACIVSA-N
XLogP1.93
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132073
methyl 4-methyl-2-[[2-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxyacetyl]amino]pentanoate
CID 5344639
[2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 9339021
[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 9339014
methyl (2R)-2-[[2-[3-(4-chlorophenyl)sulfanylpropanoyloxy]acetyl]amino]-4-methylpentanoate
CID 8578350
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132278
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132237
[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate
CID 8808543
propan-2-yl 2-(4-nitrophenyl)sulfanylacetate
CID 15013409
3-methoxy-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]propanoic acid
CID 81084829
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 8578822
[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 8578826

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4-methyl-2-[[2-[2-(4-nitrophenyl)sulfanylacetyl]oxyacetyl]amino]pentanoate?
The IUPAC name of methyl (2R)-4-methyl-2-[[2-[2-(4-nitrophenyl)sulfanylacetyl]oxyacetyl]amino]pentanoate (CID 8578808) is methyl (2R)-4-methyl-2-[[2-[2-(4-nitrophenyl)sulfanylacetyl]oxyacetyl]amino]pentanoate.
What is the SMILES notation for methyl (2R)-4-methyl-2-[[2-[2-(4-nitrophenyl)sulfanylacetyl]oxyacetyl]amino]pentanoate?
The canonical SMILES for methyl (2R)-4-methyl-2-[[2-[2-(4-nitrophenyl)sulfanylacetyl]oxyacetyl]amino]pentanoate is COC(=O)[C@@H](CC(C)C)NC(=O)COC(=O)CSc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl (2R)-4-methyl-2-[[2-[2-(4-nitrophenyl)sulfanylacetyl]oxyacetyl]amino]pentanoate?
The InChIKey is WHWPZOOOKFQINT-CQSZACIVSA-N. The full InChI is InChI=1S/C17H22N2O7S/c1-11(2)8-14(17(22)25-3)18-15(20)9-26-16(21)10-27-13-6-4-12(5-7-13)19(23)24/h4-7,11,14H,8-10H2,1-3H3,(H,18,20)/t14-/m1/s1.
What are the key properties of methyl (2R)-4-methyl-2-[[2-[2-(4-nitrophenyl)sulfanylacetyl]oxyacetyl]amino]pentanoate?
methyl (2R)-4-methyl-2-[[2-[2-(4-nitrophenyl)sulfanylacetyl]oxyacetyl]amino]pentanoate has a molecular weight of 398.44 g/mol, XLogP of 1.93, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-4-methyl-2-[[2-[2-(4-nitrophenyl)sulfanylacetyl]oxyacetyl]amino]pentanoate is sourced from PubChem (CID 8578808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).