methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-nitroanilino)pentanoate

C17H25N3O6 — CID 175198220

IUPACmethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-nitroanilino)pentanoate
SMILESCOC(=O)C(CCCNc1ccccc1[N+](=O)[O-])NC(=O)OC(C)(C)C
InChIInChI=1S/C17H25N3O6/c1-17(2,3)26-16(22)19-13(15(21)25-4)9-7-11-18-12-8-5-6-10-14(12)20(23)24/h5-6,8,10,13,18H,7,9,11H2,1-4H3,(H,19,22)
InChIKeyLTHZOOYLBVWMRP-UHFFFAOYSA-N
MW367.40 g/mol
LogP2.85
Rot. Bonds8

About methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-nitroanilino)pentanoate

methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-nitroanilino)pentanoate (PubChem CID 175198220) has the molecular formula C17H25N3O6 and a molecular weight of 367.40 g/mol. Its IUPAC name is methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-nitroanilino)pentanoate.

Molecular Properties

Compound Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-nitroanilino)pentanoate
PubChem CID175198220
Molecular FormulaC17H25N3O6
Molecular Weight367.40 g/mol
Exact Mass367.17
IUPAC Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-nitroanilino)pentanoate
SMILESCOC(=O)C(CCCNc1ccccc1[N+](=O)[O-])NC(=O)OC(C)(C)C
InChIInChI=1S/C17H25N3O6/c1-17(2,3)26-16(22)19-13(15(21)25-4)9-7-11-18-12-8-5-6-10-14(12)20(23)24/h5-6,8,10,13,18H,7,9,11H2,1-4H3,(H,19,22)
InChIKeyLTHZOOYLBVWMRP-UHFFFAOYSA-N
XLogP2.85
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2S)-1-(2-nitroanilino)propan-2-yl]carbamate
CID 129397779
methyl (2S)-6-anilino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 171482606
tert-butyl N-[(2R)-3-(4-chlorophenyl)-1-[2-(2-nitroanilino)ethylamino]-1-oxopropan-2-yl]carbamate
CID 71054127
tert-butyl N-[1-(2-nitroanilino)propyl]carbamate
CID 175097352
methyl (2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(5-nitrothiophene-2-carbonyl)amino]pentanoate
CID 164741064
methyl N-[2-(2-nitroanilino)ethyl]carbamate
CID 23551562
dimethyl (2R,6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 10742285
methyl (2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 14488980
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoate
CID 100981195
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]hexanoate
CID 100984340
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 86592271
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11132998

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-nitroanilino)pentanoate?
The IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-nitroanilino)pentanoate (CID 175198220) is methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-nitroanilino)pentanoate.
What is the SMILES notation for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-nitroanilino)pentanoate?
The canonical SMILES for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-nitroanilino)pentanoate is COC(=O)C(CCCNc1ccccc1[N+](=O)[O-])NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-nitroanilino)pentanoate?
The InChIKey is LTHZOOYLBVWMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O6/c1-17(2,3)26-16(22)19-13(15(21)25-4)9-7-11-18-12-8-5-6-10-14(12)20(23)24/h5-6,8,10,13,18H,7,9,11H2,1-4H3,(H,19,22).
What are the key properties of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-nitroanilino)pentanoate?
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-nitroanilino)pentanoate has a molecular weight of 367.40 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-nitroanilino)pentanoate is sourced from PubChem (CID 175198220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).