dimethyl (2R)-2-[(4-nitrophenyl)methoxycarbonylamino]pentanedioate

C15H18N2O8 — CID 57362522

IUPACdimethyl (2R)-2-[(4-nitrophenyl)methoxycarbonylamino]pentanedioate
SMILESCOC(=O)CC[C@@H](NC(=O)OCc1ccc([N+](=O)[O-])cc1)C(=O)OC
InChIInChI=1S/C15H18N2O8/c1-23-13(18)8-7-12(14(19)24-2)16-15(20)25-9-10-3-5-11(6-4-10)17(21)22/h3-6,12H,7-9H2,1-2H3,(H,16,20)/t12-/m1/s1
InChIKeyKVHPMEYHXTZDPZ-GFCCVEGCSA-N
MW354.32 g/mol
LogP1.32
Rot. Bonds8

About dimethyl (2R)-2-[(4-nitrophenyl)methoxycarbonylamino]pentanedioate

dimethyl (2R)-2-[(4-nitrophenyl)methoxycarbonylamino]pentanedioate (PubChem CID 57362522) has the molecular formula C15H18N2O8 and a molecular weight of 354.32 g/mol. Its IUPAC name is dimethyl (2R)-2-[(4-nitrophenyl)methoxycarbonylamino]pentanedioate.

Molecular Properties

Compound Namedimethyl (2R)-2-[(4-nitrophenyl)methoxycarbonylamino]pentanedioate
PubChem CID57362522
Molecular FormulaC15H18N2O8
Molecular Weight354.32 g/mol
Exact Mass354.11
IUPAC Namedimethyl (2R)-2-[(4-nitrophenyl)methoxycarbonylamino]pentanedioate
SMILESCOC(=O)CC[C@@H](NC(=O)OCc1ccc([N+](=O)[O-])cc1)C(=O)OC
InChIInChI=1S/C15H18N2O8/c1-23-13(18)8-7-12(14(19)24-2)16-15(20)25-9-10-3-5-11(6-4-10)17(21)22/h3-6,12H,7-9H2,1-2H3,(H,16,20)/t12-/m1/s1
InChIKeyKVHPMEYHXTZDPZ-GFCCVEGCSA-N
XLogP1.32
TPSA134.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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

methyl (2R)-2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 11822081
(4-nitrophenyl)methyl 2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 173439423
6-amino-2-[(4-nitrophenyl)methoxycarbonylamino]hexanoic acid
CID 23105134
(4-nitrophenyl)methyl (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 51905805
1-O-tert-butyl 5-O-methyl (2R)-2-(phenylmethoxycarbonylamino)pentanedioate
CID 10594076
(4-nitrophenyl)methyl (2R)-2,6-bis(phenylmethoxycarbonylamino)hexanoate
CID 124668789
(4-nitrophenyl)methyl N-(2-methylpropyl)carbamate
CID 22367016
methyl 3-(2-methyl-4-nitrophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 118276665
(4-nitrophenyl) 2-(phenylmethoxycarbonylamino)butanoate
CID 70581994
(2S)-5-(diaminomethylideneamino)-2-[(4-nitrophenyl)methoxycarbonylamino]pentanoic acid
CID 15157519
methyl 4-cyano-2-(phenylmethoxycarbonylamino)butanoate
CID 14112976
methyl (2S)-2-[[(2R)-2-amino-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate
CID 131733471

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R)-2-[(4-nitrophenyl)methoxycarbonylamino]pentanedioate?
The IUPAC name of dimethyl (2R)-2-[(4-nitrophenyl)methoxycarbonylamino]pentanedioate (CID 57362522) is dimethyl (2R)-2-[(4-nitrophenyl)methoxycarbonylamino]pentanedioate.
What is the SMILES notation for dimethyl (2R)-2-[(4-nitrophenyl)methoxycarbonylamino]pentanedioate?
The canonical SMILES for dimethyl (2R)-2-[(4-nitrophenyl)methoxycarbonylamino]pentanedioate is COC(=O)CC[C@@H](NC(=O)OCc1ccc([N+](=O)[O-])cc1)C(=O)OC.
What is the InChIKey of dimethyl (2R)-2-[(4-nitrophenyl)methoxycarbonylamino]pentanedioate?
The InChIKey is KVHPMEYHXTZDPZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H18N2O8/c1-23-13(18)8-7-12(14(19)24-2)16-15(20)25-9-10-3-5-11(6-4-10)17(21)22/h3-6,12H,7-9H2,1-2H3,(H,16,20)/t12-/m1/s1.
What are the key properties of dimethyl (2R)-2-[(4-nitrophenyl)methoxycarbonylamino]pentanedioate?
dimethyl (2R)-2-[(4-nitrophenyl)methoxycarbonylamino]pentanedioate has a molecular weight of 354.32 g/mol, XLogP of 1.32, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R)-2-[(4-nitrophenyl)methoxycarbonylamino]pentanedioate is sourced from PubChem (CID 57362522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).