methyl (2R)-2-[(4-methoxy-3-nitrobenzoyl)amino]-3-methylbutanoate

C14H18N2O6 — CID 40818518

IUPACmethyl (2R)-2-[(4-methoxy-3-nitrobenzoyl)amino]-3-methylbutanoate
SMILESCOC(=O)[C@H](NC(=O)c1ccc(OC)c([N+](=O)[O-])c1)C(C)C
InChIInChI=1S/C14H18N2O6/c1-8(2)12(14(18)22-4)15-13(17)9-5-6-11(21-3)10(7-9)16(19)20/h5-8,12H,1-4H3,(H,15,17)/t12-/m1/s1
InChIKeyWBWXMZVBUTZUKE-GFCCVEGCSA-N
MW310.31 g/mol
LogP1.53
Rot. Bonds6

About methyl (2R)-2-[(4-methoxy-3-nitrobenzoyl)amino]-3-methylbutanoate

methyl (2R)-2-[(4-methoxy-3-nitrobenzoyl)amino]-3-methylbutanoate (PubChem CID 40818518) has the molecular formula C14H18N2O6 and a molecular weight of 310.31 g/mol. Its IUPAC name is methyl (2R)-2-[(4-methoxy-3-nitrobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(4-methoxy-3-nitrobenzoyl)amino]-3-methylbutanoate
PubChem CID40818518
Molecular FormulaC14H18N2O6
Molecular Weight310.31 g/mol
Exact Mass310.12
IUPAC Namemethyl (2R)-2-[(4-methoxy-3-nitrobenzoyl)amino]-3-methylbutanoate
SMILESCOC(=O)[C@H](NC(=O)c1ccc(OC)c([N+](=O)[O-])c1)C(C)C
InChIInChI=1S/C14H18N2O6/c1-8(2)12(14(18)22-4)15-13(17)9-5-6-11(21-3)10(7-9)16(19)20/h5-8,12H,1-4H3,(H,15,17)/t12-/m1/s1
InChIKeyWBWXMZVBUTZUKE-GFCCVEGCSA-N
XLogP1.53
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2R)-2-[(4-methoxy-3-nitrobenzoyl)amino]-3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-3-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]butanoate
CID 27895848
methyl 2-[(3-amino-4-methoxybenzoyl)amino]-3-methylbutanoate
CID 43452003
N-(5-chloropentan-2-yl)-4-methoxy-3-nitrobenzamide
CID 114305964
N-[(1S)-1-(4-fluorophenyl)ethyl]-4-methoxy-3-nitrobenzamide
CID 7696865
methyl (2R)-2-[(3,5-dinitrobenzoyl)amino]-3-methylbutanoate
CID 2305828
4-methoxy-3-nitro-N-(1-phenylpropan-2-yl)benzamide
CID 2908679
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
N-[(2R)-2-hydroxypropyl]-4-methoxy-3-nitrobenzamide
CID 83031412
3-methoxy-2-[(4-methoxy-3-nitrobenzoyl)amino]propanoic acid
CID 81084501
(4-methoxy-2-nitrophenyl) 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
CID 55340575
4-methoxy-N-(3-methyl-2-oxobutyl)-3-nitrobenzamide
CID 64996817
(4-methoxy-3-nitrobenzoyl)carbamic acid;hydrochloride
CID 70634064

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(4-methoxy-3-nitrobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of methyl (2R)-2-[(4-methoxy-3-nitrobenzoyl)amino]-3-methylbutanoate (CID 40818518) is methyl (2R)-2-[(4-methoxy-3-nitrobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2R)-2-[(4-methoxy-3-nitrobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for methyl (2R)-2-[(4-methoxy-3-nitrobenzoyl)amino]-3-methylbutanoate is COC(=O)[C@H](NC(=O)c1ccc(OC)c([N+](=O)[O-])c1)C(C)C.
What is the InChIKey of methyl (2R)-2-[(4-methoxy-3-nitrobenzoyl)amino]-3-methylbutanoate?
The InChIKey is WBWXMZVBUTZUKE-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H18N2O6/c1-8(2)12(14(18)22-4)15-13(17)9-5-6-11(21-3)10(7-9)16(19)20/h5-8,12H,1-4H3,(H,15,17)/t12-/m1/s1.
What are the key properties of methyl (2R)-2-[(4-methoxy-3-nitrobenzoyl)amino]-3-methylbutanoate?
methyl (2R)-2-[(4-methoxy-3-nitrobenzoyl)amino]-3-methylbutanoate has a molecular weight of 310.31 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(4-methoxy-3-nitrobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 40818518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).