tert-butyl N-[13-(3-aminopropylamino)-2-methyl-4-oxotridecan-3-yl]carbamate

C22H45N3O3 — CID 58260199

IUPACtert-butyl N-[13-(3-aminopropylamino)-2-methyl-4-oxotridecan-3-yl]carbamate
SMILESCC(C)C(NC(=O)OC(C)(C)C)C(=O)CCCCCCCCCNCCCN
InChIInChI=1S/C22H45N3O3/c1-18(2)20(25-21(27)28-22(3,4)5)19(26)14-11-9-7-6-8-10-12-16-24-17-13-15-23/h18,20,24H,6-17,23H2,1-5H3,(H,25,27)
InChIKeyLGPLGGIOABOCCZ-UHFFFAOYSA-N
MW399.62 g/mol
LogP4.16
Rot. Bonds16

About tert-butyl N-[13-(3-aminopropylamino)-2-methyl-4-oxotridecan-3-yl]carbamate

tert-butyl N-[13-(3-aminopropylamino)-2-methyl-4-oxotridecan-3-yl]carbamate (PubChem CID 58260199) has the molecular formula C22H45N3O3 and a molecular weight of 399.62 g/mol. Its IUPAC name is tert-butyl N-[13-(3-aminopropylamino)-2-methyl-4-oxotridecan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[13-(3-aminopropylamino)-2-methyl-4-oxotridecan-3-yl]carbamate
PubChem CID58260199
Molecular FormulaC22H45N3O3
Molecular Weight399.62 g/mol
Exact Mass399.35
IUPAC Nametert-butyl N-[13-(3-aminopropylamino)-2-methyl-4-oxotridecan-3-yl]carbamate
SMILESCC(C)C(NC(=O)OC(C)(C)C)C(=O)CCCCCCCCCNCCCN
InChIInChI=1S/C22H45N3O3/c1-18(2)20(25-21(27)28-22(3,4)5)19(26)14-11-9-7-6-8-10-12-16-24-17-13-15-23/h18,20,24H,6-17,23H2,1-5H3,(H,25,27)
InChIKeyLGPLGGIOABOCCZ-UHFFFAOYSA-N
XLogP4.16
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.62
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[13-(3-aminopropylamino)-4-oxotridecyl]carbamate
CID 58260342
tert-butyl N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 11112477
methyl 5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxohexanoate
CID 72761181
tert-butyl N-[(3R)-2-methyl-4-oxohexan-3-yl]carbamate
CID 58418547
tert-butyl N-[(3S)-8-hydroxy-2,7,7-trimethyl-4-oxooctan-3-yl]carbamate
CID 88862972
tert-butyl 14-(3-aminopropylamino)-5-oxotetradecanoate
CID 58260359
tert-butyl N-[2-(3-aminopropylamino)-2,3-dimethylbutyl]carbamate
CID 107252640
tert-butyl N-(1-amino-3-methyl-1-oxobutan-2-yl)carbamate
CID 11367915
tert-butyl N-[(2R)-7-aminoheptan-2-yl]carbamate;hydrochloride
CID 167718807
tert-butyl N-[6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]hexyl]carbamate
CID 15570048
tert-butyl N-[6-[8-(6-aminohexanoylamino)octylamino]-6-oxohexyl]carbamate
CID 10576339
tert-butyl N-[5-(6-aminohexanoylamino)pentyl]carbamate
CID 18941878

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[13-(3-aminopropylamino)-2-methyl-4-oxotridecan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[13-(3-aminopropylamino)-2-methyl-4-oxotridecan-3-yl]carbamate (CID 58260199) is tert-butyl N-[13-(3-aminopropylamino)-2-methyl-4-oxotridecan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[13-(3-aminopropylamino)-2-methyl-4-oxotridecan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[13-(3-aminopropylamino)-2-methyl-4-oxotridecan-3-yl]carbamate is CC(C)C(NC(=O)OC(C)(C)C)C(=O)CCCCCCCCCNCCCN.
What is the InChIKey of tert-butyl N-[13-(3-aminopropylamino)-2-methyl-4-oxotridecan-3-yl]carbamate?
The InChIKey is LGPLGGIOABOCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H45N3O3/c1-18(2)20(25-21(27)28-22(3,4)5)19(26)14-11-9-7-6-8-10-12-16-24-17-13-15-23/h18,20,24H,6-17,23H2,1-5H3,(H,25,27).
What are the key properties of tert-butyl N-[13-(3-aminopropylamino)-2-methyl-4-oxotridecan-3-yl]carbamate?
tert-butyl N-[13-(3-aminopropylamino)-2-methyl-4-oxotridecan-3-yl]carbamate has a molecular weight of 399.62 g/mol, XLogP of 4.16, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[13-(3-aminopropylamino)-2-methyl-4-oxotridecan-3-yl]carbamate is sourced from PubChem (CID 58260199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).