2-[[2-methyl-4-[methyl(propanoyl)amino]butan-2-yl]-propanoylamino]ethyl (4-nitrophenyl) carbonate

C21H31N3O7 — CID 145466867

IUPAC2-[[2-methyl-4-[methyl(propanoyl)amino]butan-2-yl]-propanoylamino]ethyl (4-nitrophenyl) carbonate
SMILESCCC(=O)N(C)CCC(C)(C)N(CCOC(=O)Oc1ccc([N+](=O)[O-])cc1)C(=O)CC
InChIInChI=1S/C21H31N3O7/c1-6-18(25)22(5)13-12-21(3,4)23(19(26)7-2)14-15-30-20(27)31-17-10-8-16(9-11-17)24(28)29/h8-11H,6-7,12-15H2,1-5H3
InChIKeyJWVWIWAVLFASQB-UHFFFAOYSA-N
MW437.49 g/mol
LogP3.39
Rot. Bonds11

About 2-[[2-methyl-4-[methyl(propanoyl)amino]butan-2-yl]-propanoylamino]ethyl (4-nitrophenyl) carbonate

2-[[2-methyl-4-[methyl(propanoyl)amino]butan-2-yl]-propanoylamino]ethyl (4-nitrophenyl) carbonate (PubChem CID 145466867) has the molecular formula C21H31N3O7 and a molecular weight of 437.49 g/mol. Its IUPAC name is 2-[[2-methyl-4-[methyl(propanoyl)amino]butan-2-yl]-propanoylamino]ethyl (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name2-[[2-methyl-4-[methyl(propanoyl)amino]butan-2-yl]-propanoylamino]ethyl (4-nitrophenyl) carbonate
PubChem CID145466867
Molecular FormulaC21H31N3O7
Molecular Weight437.49 g/mol
Exact Mass437.22
IUPAC Name2-[[2-methyl-4-[methyl(propanoyl)amino]butan-2-yl]-propanoylamino]ethyl (4-nitrophenyl) carbonate
SMILESCCC(=O)N(C)CCC(C)(C)N(CCOC(=O)Oc1ccc([N+](=O)[O-])cc1)C(=O)CC
InChIInChI=1S/C21H31N3O7/c1-6-18(25)22(5)13-12-21(3,4)23(19(26)7-2)14-15-30-20(27)31-17-10-8-16(9-11-17)24(28)29/h8-11H,6-7,12-15H2,1-5H3
InChIKeyJWVWIWAVLFASQB-UHFFFAOYSA-N
XLogP3.39
TPSA119.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(diethylamino)ethyl (4-nitrophenyl) carbonate
CID 23330309
(4-nitrophenyl) 5,5,5-trifluoropentyl carbonate
CID 138719950
decyl (4-nitrophenyl) carbonate
CID 139808256
2-(tert-butyldisulfanyl)ethyl (4-nitrophenyl) carbonate
CID 86006806
3-methoxy-3-methylbutan-1-ol;3-methylbutyl (4-nitrophenyl) carbonate
CID 143061259
(4-nitrophenyl) 4-ethoxycarbonyloxybenzoate
CID 139788596
3-chloropropyl (4-nitrophenyl) carbonate
CID 135299178
ethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (4-nitrophenyl) carbonate
CID 144762750
2-[2-(2-hydroxyethylsulfanyl)propan-2-ylsulfanyl]ethyl (4-nitrophenyl) carbonate
CID 176904897
2-[2-amino-4-[2-methyl-4-(4-nitrophenoxy)carbonyloxybutan-2-yl]oxybutan-2-yl]oxyethyl (4-nitrophenyl) carbonate
CID 166786823
(4-nitrophenyl) pent-4-enyl carbonate
CID 67441110
tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)carbonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 166552691

Frequently Asked Questions

What is the IUPAC name of 2-[[2-methyl-4-[methyl(propanoyl)amino]butan-2-yl]-propanoylamino]ethyl (4-nitrophenyl) carbonate?
The IUPAC name of 2-[[2-methyl-4-[methyl(propanoyl)amino]butan-2-yl]-propanoylamino]ethyl (4-nitrophenyl) carbonate (CID 145466867) is 2-[[2-methyl-4-[methyl(propanoyl)amino]butan-2-yl]-propanoylamino]ethyl (4-nitrophenyl) carbonate.
What is the SMILES notation for 2-[[2-methyl-4-[methyl(propanoyl)amino]butan-2-yl]-propanoylamino]ethyl (4-nitrophenyl) carbonate?
The canonical SMILES for 2-[[2-methyl-4-[methyl(propanoyl)amino]butan-2-yl]-propanoylamino]ethyl (4-nitrophenyl) carbonate is CCC(=O)N(C)CCC(C)(C)N(CCOC(=O)Oc1ccc([N+](=O)[O-])cc1)C(=O)CC.
What is the InChIKey of 2-[[2-methyl-4-[methyl(propanoyl)amino]butan-2-yl]-propanoylamino]ethyl (4-nitrophenyl) carbonate?
The InChIKey is JWVWIWAVLFASQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O7/c1-6-18(25)22(5)13-12-21(3,4)23(19(26)7-2)14-15-30-20(27)31-17-10-8-16(9-11-17)24(28)29/h8-11H,6-7,12-15H2,1-5H3.
What are the key properties of 2-[[2-methyl-4-[methyl(propanoyl)amino]butan-2-yl]-propanoylamino]ethyl (4-nitrophenyl) carbonate?
2-[[2-methyl-4-[methyl(propanoyl)amino]butan-2-yl]-propanoylamino]ethyl (4-nitrophenyl) carbonate has a molecular weight of 437.49 g/mol, XLogP of 3.39, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methyl-4-[methyl(propanoyl)amino]butan-2-yl]-propanoylamino]ethyl (4-nitrophenyl) carbonate is sourced from PubChem (CID 145466867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).