benzyl 6-(2,6-diaminohexanoylamino)hexanoate

C19H31N3O3 — CID 123609901

IUPACbenzyl 6-(2,6-diaminohexanoylamino)hexanoate
SMILESNCCCCC(N)C(=O)NCCCCCC(=O)OCc1ccccc1
InChIInChI=1S/C19H31N3O3/c20-13-7-6-11-17(21)19(24)22-14-8-2-5-12-18(23)25-15-16-9-3-1-4-10-16/h1,3-4,9-10,17H,2,5-8,11-15,20-21H2,(H,22,24)
InChIKeyNUWDUQXEXKDVHZ-UHFFFAOYSA-N
MW349.48 g/mol
LogP1.86
Rot. Bonds13

About benzyl 6-(2,6-diaminohexanoylamino)hexanoate

benzyl 6-(2,6-diaminohexanoylamino)hexanoate (PubChem CID 123609901) has the molecular formula C19H31N3O3 and a molecular weight of 349.48 g/mol. Its IUPAC name is benzyl 6-(2,6-diaminohexanoylamino)hexanoate.

Molecular Properties

Compound Namebenzyl 6-(2,6-diaminohexanoylamino)hexanoate
PubChem CID123609901
Molecular FormulaC19H31N3O3
Molecular Weight349.48 g/mol
Exact Mass349.24
IUPAC Namebenzyl 6-(2,6-diaminohexanoylamino)hexanoate
SMILESNCCCCC(N)C(=O)NCCCCCC(=O)OCc1ccccc1
InChIInChI=1S/C19H31N3O3/c20-13-7-6-11-17(21)19(24)22-14-8-2-5-12-18(23)25-15-16-9-3-1-4-10-16/h1,3-4,9-10,17H,2,5-8,11-15,20-21H2,(H,22,24)
InChIKeyNUWDUQXEXKDVHZ-UHFFFAOYSA-N
XLogP1.86
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 51.86
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

benzyl 6-[[(2S)-2-amino-5-[bis(2-aminoethyl)amino]-5-oxopentanoyl]amino]hexanoate
CID 166550130
6-[[2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoic acid
CID 155369198
benzyl 6-aminohexanoate;hydrochloride
CID 67401791
3-[[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]amino]propane-1-sulfonic acid
CID 59745169
(2S)-2-amino-N-(8-aminooctyl)-3-phenylpropanamide
CID 134824441
2,6-diamino-N-[10-(2,6-diaminohexanoylamino)decyl]hexanamide
CID 4011235
(2S)-2,6-diamino-N-[6-[[(2S)-2,6-diaminohexanoyl]amino]hexyl]hexanamide
CID 100984594
benzyl (4S)-4-amino-5-oxo-5-(propylamino)pentanoate
CID 143979155
benzyl N-[5-amino-6-(butylamino)-6-oxohexyl]carbamate
CID 156743341
8-O-benzyl 1-O-tert-butyl (2S)-2-aminooctanedioate
CID 163596511
benzyl 18-[(6-amino-1-oxo-1-phenylmethoxyhexan-2-yl)amino]-18-oxooctadecanoate
CID 172500735
tert-butyl 7-(2,6-diaminohexanoylamino)heptanoate
CID 176967754

Frequently Asked Questions

What is the IUPAC name of benzyl 6-(2,6-diaminohexanoylamino)hexanoate?
The IUPAC name of benzyl 6-(2,6-diaminohexanoylamino)hexanoate (CID 123609901) is benzyl 6-(2,6-diaminohexanoylamino)hexanoate.
What is the SMILES notation for benzyl 6-(2,6-diaminohexanoylamino)hexanoate?
The canonical SMILES for benzyl 6-(2,6-diaminohexanoylamino)hexanoate is NCCCCC(N)C(=O)NCCCCCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 6-(2,6-diaminohexanoylamino)hexanoate?
The InChIKey is NUWDUQXEXKDVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O3/c20-13-7-6-11-17(21)19(24)22-14-8-2-5-12-18(23)25-15-16-9-3-1-4-10-16/h1,3-4,9-10,17H,2,5-8,11-15,20-21H2,(H,22,24).
What are the key properties of benzyl 6-(2,6-diaminohexanoylamino)hexanoate?
benzyl 6-(2,6-diaminohexanoylamino)hexanoate has a molecular weight of 349.48 g/mol, XLogP of 1.86, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-(2,6-diaminohexanoylamino)hexanoate is sourced from PubChem (CID 123609901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).