methyl 1-[5-[(4-methylhexanoylamino)methyl]-2-nitrophenyl]ethyl hydrogen phosphate

C17H27N2O7P — CID 134393893

IUPACmethyl 1-[5-[(4-methylhexanoylamino)methyl]-2-nitrophenyl]ethyl hydrogen phosphate
SMILESCCC(C)CCC(=O)NCc1ccc([N+](=O)[O-])c(C(C)OP(=O)(O)OC)c1
InChIInChI=1S/C17H27N2O7P/c1-5-12(2)6-9-17(20)18-11-14-7-8-16(19(21)22)15(10-14)13(3)26-27(23,24)25-4/h7-8,10,12-13H,5-6,9,11H2,1-4H3,(H,18,20)(H,23,24)
InChIKeyLLYFOTSQMZKWEU-UHFFFAOYSA-N
MW402.38 g/mol
LogP3.86
Rot. Bonds11

About methyl 1-[5-[(4-methylhexanoylamino)methyl]-2-nitrophenyl]ethyl hydrogen phosphate

methyl 1-[5-[(4-methylhexanoylamino)methyl]-2-nitrophenyl]ethyl hydrogen phosphate (PubChem CID 134393893) has the molecular formula C17H27N2O7P and a molecular weight of 402.38 g/mol. Its IUPAC name is methyl 1-[5-[(4-methylhexanoylamino)methyl]-2-nitrophenyl]ethyl hydrogen phosphate.

Molecular Properties

Compound Namemethyl 1-[5-[(4-methylhexanoylamino)methyl]-2-nitrophenyl]ethyl hydrogen phosphate
PubChem CID134393893
Molecular FormulaC17H27N2O7P
Molecular Weight402.38 g/mol
Exact Mass402.16
IUPAC Namemethyl 1-[5-[(4-methylhexanoylamino)methyl]-2-nitrophenyl]ethyl hydrogen phosphate
SMILESCCC(C)CCC(=O)NCc1ccc([N+](=O)[O-])c(C(C)OP(=O)(O)OC)c1
InChIInChI=1S/C17H27N2O7P/c1-5-12(2)6-9-17(20)18-11-14-7-8-16(19(21)22)15(10-14)13(3)26-27(23,24)25-4/h7-8,10,12-13H,5-6,9,11H2,1-4H3,(H,18,20)(H,23,24)
InChIKeyLLYFOTSQMZKWEU-UHFFFAOYSA-N
XLogP3.86
TPSA128.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 53.86
H-Bond Donors ≤ 52
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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-[5-[(4-ethylheptanoylamino)methyl]-2-nitrophenyl]ethyl propan-2-yl hydrogen phosphate
CID 135196641
CID 164565154
CID 164565154
N-[[3-(1-heptan-4-yloxyethyl)-4-nitrophenyl]methyl]-4-methoxybutanamide
CID 166963191
methyl 1-[2-nitro-5-[[[8-oxo-12-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)dodecanoyl]amino]methyl]phenyl]ethyl hydrogen phosphate
CID 159186888
N-[[3-[1-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxyethyl]-4-nitrophenyl]methyl]butanamide
CID 135126723
1-[5-(acetamidomethyl)-2-nitrophenyl]ethyl N-ethenylcarbamate
CID 170414011
[7-[3-[1-(5-ethyl-4-hydroxyoxolan-2-yl)-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-7-oxoheptyl]-[1-[2-nitro-5-[(propanoylamino)methyl]phenyl]ethoxy]phosphinic acid
CID 162009496
N-[(3-nitrophenyl)methyl]butanamide
CID 47450320
N-[(3,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)pentanamide
CID 57037123
methyl 5-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]-5-oxopentanoate;hydrochloride
CID 175492877
N-[(4-methoxyphenyl)methyl]-2-(2-nitrophenyl)acetamide
CID 743835
2-chloro-N-[(4-methoxy-3-nitrophenyl)methyl]acetamide
CID 17385923

Frequently Asked Questions

What is the IUPAC name of methyl 1-[5-[(4-methylhexanoylamino)methyl]-2-nitrophenyl]ethyl hydrogen phosphate?
The IUPAC name of methyl 1-[5-[(4-methylhexanoylamino)methyl]-2-nitrophenyl]ethyl hydrogen phosphate (CID 134393893) is methyl 1-[5-[(4-methylhexanoylamino)methyl]-2-nitrophenyl]ethyl hydrogen phosphate.
What is the SMILES notation for methyl 1-[5-[(4-methylhexanoylamino)methyl]-2-nitrophenyl]ethyl hydrogen phosphate?
The canonical SMILES for methyl 1-[5-[(4-methylhexanoylamino)methyl]-2-nitrophenyl]ethyl hydrogen phosphate is CCC(C)CCC(=O)NCc1ccc([N+](=O)[O-])c(C(C)OP(=O)(O)OC)c1.
What is the InChIKey of methyl 1-[5-[(4-methylhexanoylamino)methyl]-2-nitrophenyl]ethyl hydrogen phosphate?
The InChIKey is LLYFOTSQMZKWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N2O7P/c1-5-12(2)6-9-17(20)18-11-14-7-8-16(19(21)22)15(10-14)13(3)26-27(23,24)25-4/h7-8,10,12-13H,5-6,9,11H2,1-4H3,(H,18,20)(H,23,24).
What are the key properties of methyl 1-[5-[(4-methylhexanoylamino)methyl]-2-nitrophenyl]ethyl hydrogen phosphate?
methyl 1-[5-[(4-methylhexanoylamino)methyl]-2-nitrophenyl]ethyl hydrogen phosphate has a molecular weight of 402.38 g/mol, XLogP of 3.86, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[5-[(4-methylhexanoylamino)methyl]-2-nitrophenyl]ethyl hydrogen phosphate is sourced from PubChem (CID 134393893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).