methyl 2-amino-4-methyl-3-[(4-nitrophenyl)methyl]pentanoate

C14H20N2O4 — CID 151975198

IUPACmethyl 2-amino-4-methyl-3-[(4-nitrophenyl)methyl]pentanoate
SMILESCOC(=O)C(N)C(Cc1ccc([N+](=O)[O-])cc1)C(C)C
InChIInChI=1S/C14H20N2O4/c1-9(2)12(13(15)14(17)20-3)8-10-4-6-11(7-5-10)16(18)19/h4-7,9,12-13H,8,15H2,1-3H3
InChIKeyUBNCMCRLJMGQRE-UHFFFAOYSA-N
MW280.32 g/mol
LogP1.91
Rot. Bonds6

About methyl 2-amino-4-methyl-3-[(4-nitrophenyl)methyl]pentanoate

methyl 2-amino-4-methyl-3-[(4-nitrophenyl)methyl]pentanoate (PubChem CID 151975198) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is methyl 2-amino-4-methyl-3-[(4-nitrophenyl)methyl]pentanoate.

Molecular Properties

Compound Namemethyl 2-amino-4-methyl-3-[(4-nitrophenyl)methyl]pentanoate
PubChem CID151975198
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Namemethyl 2-amino-4-methyl-3-[(4-nitrophenyl)methyl]pentanoate
SMILESCOC(=O)C(N)C(Cc1ccc([N+](=O)[O-])cc1)C(C)C
InChIInChI=1S/C14H20N2O4/c1-9(2)12(13(15)14(17)20-3)8-10-4-6-11(7-5-10)16(18)19/h4-7,9,12-13H,8,15H2,1-3H3
InChIKeyUBNCMCRLJMGQRE-UHFFFAOYSA-N
XLogP1.91
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

ethane;methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate
CID 142012617
methane;methyl (2S)-2-methyl-3-(4-nitrophenyl)propanoate
CID 158629845
methyl (2S,4R)-4-amino-2-methyl-5-(4-nitrophenyl)pentanoate
CID 118442920
methyl 3,3-dimethyl-2-[(4-nitrophenyl)methyl]butanoate
CID 59667753
methyl (2R)-2-(methylamino)-3-(4-nitrophenyl)propanoate
CID 134856926
methyl (2S)-2-[(4-nitrophenyl)methyl]-3-oxobutanoate
CID 129386294
methyl (2S)-2-amino-3-[4-(4-nitrophenoxy)phenyl]propanoate
CID 70304530
methyl (2S)-2-[[(2R)-2-amino-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate
CID 131733471
ethane;3-methoxy-1-(4-nitrophenyl)but-3-en-2-amine
CID 144943436
methyl 2-isocyanato-3-(4-nitrophenyl)propanoate
CID 19752565
ethyl (2R)-2-amino-3-(4-nitrophenyl)propanoate
CID 12608011
methyl (2R)-2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 11822081

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-methyl-3-[(4-nitrophenyl)methyl]pentanoate?
The IUPAC name of methyl 2-amino-4-methyl-3-[(4-nitrophenyl)methyl]pentanoate (CID 151975198) is methyl 2-amino-4-methyl-3-[(4-nitrophenyl)methyl]pentanoate.
What is the SMILES notation for methyl 2-amino-4-methyl-3-[(4-nitrophenyl)methyl]pentanoate?
The canonical SMILES for methyl 2-amino-4-methyl-3-[(4-nitrophenyl)methyl]pentanoate is COC(=O)C(N)C(Cc1ccc([N+](=O)[O-])cc1)C(C)C.
What is the InChIKey of methyl 2-amino-4-methyl-3-[(4-nitrophenyl)methyl]pentanoate?
The InChIKey is UBNCMCRLJMGQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-9(2)12(13(15)14(17)20-3)8-10-4-6-11(7-5-10)16(18)19/h4-7,9,12-13H,8,15H2,1-3H3.
What are the key properties of methyl 2-amino-4-methyl-3-[(4-nitrophenyl)methyl]pentanoate?
methyl 2-amino-4-methyl-3-[(4-nitrophenyl)methyl]pentanoate has a molecular weight of 280.32 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-methyl-3-[(4-nitrophenyl)methyl]pentanoate is sourced from PubChem (CID 151975198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).