tert-butyl N-[13-(3-aminopropylamino)-4-oxotridecyl]carbamate

C21H43N3O3 — CID 58260342

IUPACtert-butyl N-[13-(3-aminopropylamino)-4-oxotridecyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(=O)CCCCCCCCCNCCCN
InChIInChI=1S/C21H43N3O3/c1-21(2,3)27-20(26)24-18-11-14-19(25)13-9-7-5-4-6-8-10-16-23-17-12-15-22/h23H,4-18,22H2,1-3H3,(H,24,26)
InChIKeyRNNPRDPQNPRZOY-UHFFFAOYSA-N
MW385.59 g/mol
LogP3.92
Rot. Bonds17

About tert-butyl N-[13-(3-aminopropylamino)-4-oxotridecyl]carbamate

tert-butyl N-[13-(3-aminopropylamino)-4-oxotridecyl]carbamate (PubChem CID 58260342) has the molecular formula C21H43N3O3 and a molecular weight of 385.59 g/mol. Its IUPAC name is tert-butyl N-[13-(3-aminopropylamino)-4-oxotridecyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[13-(3-aminopropylamino)-4-oxotridecyl]carbamate
PubChem CID58260342
Molecular FormulaC21H43N3O3
Molecular Weight385.59 g/mol
Exact Mass385.33
IUPAC Nametert-butyl N-[13-(3-aminopropylamino)-4-oxotridecyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(=O)CCCCCCCCCNCCCN
InChIInChI=1S/C21H43N3O3/c1-21(2,3)27-20(26)24-18-11-14-19(25)13-9-7-5-4-6-8-10-16-23-17-12-15-22/h23H,4-18,22H2,1-3H3,(H,24,26)
InChIKeyRNNPRDPQNPRZOY-UHFFFAOYSA-N
XLogP3.92
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.59
LogP ≤ 53.92
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

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CID 58260359
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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
tert-butyl N-[3-[4-[3-[[10-[3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butylamino]propylamino]-10-oxodecanoyl]amino]propylamino]butylamino]propyl]carbamate
CID 10190757
tert-butyl N-[6-[[6-[[6-[[6-[[18-[(6-amino-6-oxohexyl)amino]-6,12,18-trioxooctadecyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]carbamate
CID 100969493
2-bromoacetic acid;tert-butyl N-(6-aminohexyl)carbamate
CID 87525773
tert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]carbamate
CID 10404463
tert-butyl N-[3-(decylamino)propyl]carbamate
CID 103821957
tert-butyl N-[4-(3-aminopropanoylamino)butyl]carbamate
CID 175666351
tert-butyl N-[13-(3-aminopropylamino)-2-methyl-4-oxotridecan-3-yl]carbamate
CID 58260199
tert-butyl N-[4-(propylamino)butyl]carbamate
CID 86071285

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[13-(3-aminopropylamino)-4-oxotridecyl]carbamate?
The IUPAC name of tert-butyl N-[13-(3-aminopropylamino)-4-oxotridecyl]carbamate (CID 58260342) is tert-butyl N-[13-(3-aminopropylamino)-4-oxotridecyl]carbamate.
What is the SMILES notation for tert-butyl N-[13-(3-aminopropylamino)-4-oxotridecyl]carbamate?
The canonical SMILES for tert-butyl N-[13-(3-aminopropylamino)-4-oxotridecyl]carbamate is CC(C)(C)OC(=O)NCCCC(=O)CCCCCCCCCNCCCN.
What is the InChIKey of tert-butyl N-[13-(3-aminopropylamino)-4-oxotridecyl]carbamate?
The InChIKey is RNNPRDPQNPRZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43N3O3/c1-21(2,3)27-20(26)24-18-11-14-19(25)13-9-7-5-4-6-8-10-16-23-17-12-15-22/h23H,4-18,22H2,1-3H3,(H,24,26).
What are the key properties of tert-butyl N-[13-(3-aminopropylamino)-4-oxotridecyl]carbamate?
tert-butyl N-[13-(3-aminopropylamino)-4-oxotridecyl]carbamate has a molecular weight of 385.59 g/mol, XLogP of 3.92, 17 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)-4-oxotridecyl]carbamate is sourced from PubChem (CID 58260342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).