benzyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid

C16H24N2O4 — CID 143832483

IUPACbenzyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid
SMILESCC(C)(C)OC(=O)NCCCN(Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H24N2O4/c1-16(2,3)22-14(19)17-10-7-11-18(15(20)21)12-13-8-5-4-6-9-13/h4-6,8-9H,7,10-12H2,1-3H3,(H,17,19)(H,20,21)
InChIKeyJJOYHOMDAZXPMT-UHFFFAOYSA-N
MW308.38 g/mol
LogP3.08
Rot. Bonds6

About benzyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid

benzyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid (PubChem CID 143832483) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is benzyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid
PubChem CID143832483
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Namebenzyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid
SMILESCC(C)(C)OC(=O)NCCCN(Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H24N2O4/c1-16(2,3)22-14(19)17-10-7-11-18(15(20)21)12-13-8-5-4-6-9-13/h4-6,8-9H,7,10-12H2,1-3H3,(H,17,19)(H,20,21)
InChIKeyJJOYHOMDAZXPMT-UHFFFAOYSA-N
XLogP3.08
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-[3-[benzyl(methyl)amino]propylamino]propyl]carbamate
CID 130163649
benzyl N-(3-aminopropyl)-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 11326021
tert-butyl N-benzyl-N-(3-hydroxypropyl)carbamate
CID 10015720
[4-[[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]phenyl]boronic acid
CID 66581864
tert-butyl N-[3-[benzyl-[(2R)-3-chloro-2-hydroxypropyl]amino]propyl]carbamate
CID 11792629
benzyl N-[3-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propyl]carbamate
CID 171775368
tert-butyl N-(3-benzylsulfanylpropyl)carbamate
CID 71600352
tert-butyl N-[2-[[benzyl(methyl)carbamoyl]amino]ethyl]carbamate
CID 60613829
benzyl-[(2S)-1-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamic acid
CID 67188552
tert-butyl N-benzyl-N-[6-(5-hydroxypentylamino)hexyl]carbamate
CID 22006341
tert-butyl N-[3-[benzyl-[(2S)-3-cyano-2-hydroxypropyl]amino]propyl]carbamate
CID 10617663
tert-butyl N-[(4S)-4-[benzyl(methyl)amino]-5-oxo-5-(3-phenylpropylamino)pentyl]carbamate
CID 86757003

Frequently Asked Questions

What is the IUPAC name of benzyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid?
The IUPAC name of benzyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid (CID 143832483) is benzyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid.
What is the SMILES notation for benzyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid?
The canonical SMILES for benzyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid is CC(C)(C)OC(=O)NCCCN(Cc1ccccc1)C(=O)O.
What is the InChIKey of benzyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid?
The InChIKey is JJOYHOMDAZXPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-16(2,3)22-14(19)17-10-7-11-18(15(20)21)12-13-8-5-4-6-9-13/h4-6,8-9H,7,10-12H2,1-3H3,(H,17,19)(H,20,21).
What are the key properties of benzyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid?
benzyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid has a molecular weight of 308.38 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid is sourced from PubChem (CID 143832483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).