methyl (2R)-5-[2-(methylamino)-5-nitroanilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate

C18H26N4O7 — CID 166530143

IUPACmethyl (2R)-5-[2-(methylamino)-5-nitroanilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
SMILESCNc1ccc([N+](=O)[O-])cc1NC(=O)CC[C@@H](NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C18H26N4O7/c1-18(2,3)29-17(25)21-13(16(24)28-5)8-9-15(23)20-14-10-11(22(26)27)6-7-12(14)19-4/h6-7,10,13,19H,8-9H2,1-5H3,(H,20,23)(H,21,25)/t13-/m1/s1
InChIKeyBGHWJPYTAMSOQL-CYBMUJFWSA-N
MW410.43 g/mol
LogP2.42
Rot. Bonds8

About methyl (2R)-5-[2-(methylamino)-5-nitroanilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate

methyl (2R)-5-[2-(methylamino)-5-nitroanilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate (PubChem CID 166530143) has the molecular formula C18H26N4O7 and a molecular weight of 410.43 g/mol. Its IUPAC name is methyl (2R)-5-[2-(methylamino)-5-nitroanilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl (2R)-5-[2-(methylamino)-5-nitroanilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
PubChem CID166530143
Molecular FormulaC18H26N4O7
Molecular Weight410.43 g/mol
Exact Mass410.18
IUPAC Namemethyl (2R)-5-[2-(methylamino)-5-nitroanilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
SMILESCNc1ccc([N+](=O)[O-])cc1NC(=O)CC[C@@H](NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C18H26N4O7/c1-18(2,3)29-17(25)21-13(16(24)28-5)8-9-15(23)20-14-10-11(22(26)27)6-7-12(14)19-4/h6-7,10,13,19H,8-9H2,1-5H3,(H,20,23)(H,21,25)/t13-/m1/s1
InChIKeyBGHWJPYTAMSOQL-CYBMUJFWSA-N
XLogP2.42
TPSA148.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 52.42
H-Bond Donors ≤ 53
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

methyl (2S)-5-(3-hydroxyanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 10617971
methyl (2S)-4-(1-methyl-5-nitrobenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 171477669
tert-butyl N-[1-(2-fluoro-4-nitroanilino)-4-hydroxy-1-oxobutan-2-yl]carbamate
CID 174463256
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate
CID 14365062
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenoxy)carbonyloxypropanoate
CID 90193200
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(5-nitro-1-phenylbenzimidazol-2-yl)butanoate
CID 166530157
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-nitroanilino)pentanoate
CID 175198220
propan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-nitrophenyl)propanoate
CID 76526890
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-5-oxopentanoic acid
CID 135331901
tert-butyl N-[1-(2-methoxy-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 108767395
(4-nitrophenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7021877
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(3-nitrophenoxy)phenyl]propanoate
CID 15422333

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-5-[2-(methylamino)-5-nitroanilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The IUPAC name of methyl (2R)-5-[2-(methylamino)-5-nitroanilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate (CID 166530143) is methyl (2R)-5-[2-(methylamino)-5-nitroanilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate.
What is the SMILES notation for methyl (2R)-5-[2-(methylamino)-5-nitroanilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The canonical SMILES for methyl (2R)-5-[2-(methylamino)-5-nitroanilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate is CNc1ccc([N+](=O)[O-])cc1NC(=O)CC[C@@H](NC(=O)OC(C)(C)C)C(=O)OC.
What is the InChIKey of methyl (2R)-5-[2-(methylamino)-5-nitroanilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The InChIKey is BGHWJPYTAMSOQL-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H26N4O7/c1-18(2,3)29-17(25)21-13(16(24)28-5)8-9-15(23)20-14-10-11(22(26)27)6-7-12(14)19-4/h6-7,10,13,19H,8-9H2,1-5H3,(H,20,23)(H,21,25)/t13-/m1/s1.
What are the key properties of methyl (2R)-5-[2-(methylamino)-5-nitroanilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
methyl (2R)-5-[2-(methylamino)-5-nitroanilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate has a molecular weight of 410.43 g/mol, XLogP of 2.42, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-5-[2-(methylamino)-5-nitroanilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate is sourced from PubChem (CID 166530143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).