(4-nitrophenyl)methyl N-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoylamino]propyl]carbamate

C17H25N5O7 — CID 139647391

IUPAC(4-nitrophenyl)methyl N-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoylamino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NNC(=O)NCCCNC(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H25N5O7/c1-17(2,3)29-16(25)21-20-14(23)18-9-4-10-19-15(24)28-11-12-5-7-13(8-6-12)22(26)27/h5-8H,4,9-11H2,1-3H3,(H,19,24)(H,21,25)(H2,18,20,23)
InChIKeyMSEKHUSBMVNLEC-UHFFFAOYSA-N
MW411.42 g/mol
LogP1.95
Rot. Bonds7

About (4-nitrophenyl)methyl N-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoylamino]propyl]carbamate

(4-nitrophenyl)methyl N-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoylamino]propyl]carbamate (PubChem CID 139647391) has the molecular formula C17H25N5O7 and a molecular weight of 411.42 g/mol. Its IUPAC name is (4-nitrophenyl)methyl N-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoylamino]propyl]carbamate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl N-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoylamino]propyl]carbamate
PubChem CID139647391
Molecular FormulaC17H25N5O7
Molecular Weight411.42 g/mol
Exact Mass411.18
IUPAC Name(4-nitrophenyl)methyl N-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoylamino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NNC(=O)NCCCNC(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H25N5O7/c1-17(2,3)29-16(25)21-20-14(23)18-9-4-10-19-15(24)28-11-12-5-7-13(8-6-12)22(26)27/h5-8H,4,9-11H2,1-3H3,(H,19,24)(H,21,25)(H2,18,20,23)
InChIKeyMSEKHUSBMVNLEC-UHFFFAOYSA-N
XLogP1.95
TPSA160.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 51.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoic acid
CID 15159712
(4-nitrophenyl)methyl N-(2-sulfanylethyl)carbamate
CID 3017625
(4-nitrophenyl)methyl N-[(4-nitrophenyl)methyl]carbamate
CID 158564430
(2S)-2-hydroxy-5-[(4-nitrophenyl)methoxycarbonylamino]pentanoic acid
CID 139627176
tert-butyl N-[[4-[2-(4-nitrophenyl)ethyl]phenyl]methyl]carbamate
CID 174249930
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
(4-nitrophenyl)methyl N-(2-methylpropyl)carbamate
CID 22367016
[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyldisulfanyl]phenyl]methyl (4-nitrophenyl) carbonate
CID 172994765
tert-butyl N-[2-methyl-1-(4-nitrophenyl)propan-2-yl]carbamate
CID 22981071
(4-nitrophenyl)methyl N-(6-phosphonooxyhexyl)carbamate
CID 66606031
tert-butyl N-[3-(2-methyl-4-nitroanilino)propyl]carbamate
CID 103720918
tert-butyl N-hexylcarbamate;(4-formamidophenyl)methyl (4-nitrophenyl) carbonate
CID 142608995

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl N-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoylamino]propyl]carbamate?
The IUPAC name of (4-nitrophenyl)methyl N-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoylamino]propyl]carbamate (CID 139647391) is (4-nitrophenyl)methyl N-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoylamino]propyl]carbamate.
What is the SMILES notation for (4-nitrophenyl)methyl N-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoylamino]propyl]carbamate?
The canonical SMILES for (4-nitrophenyl)methyl N-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoylamino]propyl]carbamate is CC(C)(C)OC(=O)NNC(=O)NCCCNC(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl N-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoylamino]propyl]carbamate?
The InChIKey is MSEKHUSBMVNLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O7/c1-17(2,3)29-16(25)21-20-14(23)18-9-4-10-19-15(24)28-11-12-5-7-13(8-6-12)22(26)27/h5-8H,4,9-11H2,1-3H3,(H,19,24)(H,21,25)(H2,18,20,23).
What are the key properties of (4-nitrophenyl)methyl N-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoylamino]propyl]carbamate?
(4-nitrophenyl)methyl N-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoylamino]propyl]carbamate has a molecular weight of 411.42 g/mol, XLogP of 1.95, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl N-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoylamino]propyl]carbamate is sourced from PubChem (CID 139647391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).