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

C19H32N4O3 — CID 57051472

IUPACbenzyl 6-amino-2-(2,6-diaminohexanoylamino)hexanoate
SMILESNCCCCC(N)C(=O)NC(CCCCN)C(=O)OCc1ccccc1
InChIInChI=1S/C19H32N4O3/c20-12-6-4-10-16(22)18(24)23-17(11-5-7-13-21)19(25)26-14-15-8-2-1-3-9-15/h1-3,8-9,16-17H,4-7,10-14,20-22H2,(H,23,24)
InChIKeyDMGBGRRPSAKHGV-UHFFFAOYSA-N
MW364.49 g/mol
LogP0.80
Rot. Bonds13

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

benzyl 6-amino-2-(2,6-diaminohexanoylamino)hexanoate (PubChem CID 57051472) has the molecular formula C19H32N4O3 and a molecular weight of 364.49 g/mol. Its IUPAC name is benzyl 6-amino-2-(2,6-diaminohexanoylamino)hexanoate.

Molecular Properties

Compound Namebenzyl 6-amino-2-(2,6-diaminohexanoylamino)hexanoate
PubChem CID57051472
Molecular FormulaC19H32N4O3
Molecular Weight364.49 g/mol
Exact Mass364.25
IUPAC Namebenzyl 6-amino-2-(2,6-diaminohexanoylamino)hexanoate
SMILESNCCCCC(N)C(=O)NC(CCCCN)C(=O)OCc1ccccc1
InChIInChI=1S/C19H32N4O3/c20-12-6-4-10-16(22)18(24)23-17(11-5-7-13-21)19(25)26-14-15-8-2-1-3-9-15/h1-3,8-9,16-17H,4-7,10-14,20-22H2,(H,23,24)
InChIKeyDMGBGRRPSAKHGV-UHFFFAOYSA-N
XLogP0.80
TPSA133.46 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 50.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate
CID 7408212
benzyl (2S)-6-amino-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoate
CID 102071463
(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylmethoxypropanoic acid
CID 71421896
benzyl 2,6-diaminohexanoate;hydrochloride
CID 67841130
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 9209271
benzyl (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 86612160
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
CID 145456719
benzyl 6-amino-2-(hexanoylamino)hexanoate
CID 174928987
benzyl 18-[(6-amino-1-oxo-1-phenylmethoxyhexan-2-yl)amino]-18-oxooctadecanoate
CID 172500735
benzyl 2-[[2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 175039101
benzyl (2S)-6-amino-2-(icosanoylamino)hexanoate
CID 139764013
2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 3648836

Frequently Asked Questions

What is the IUPAC name of benzyl 6-amino-2-(2,6-diaminohexanoylamino)hexanoate?
The IUPAC name of benzyl 6-amino-2-(2,6-diaminohexanoylamino)hexanoate (CID 57051472) is benzyl 6-amino-2-(2,6-diaminohexanoylamino)hexanoate.
What is the SMILES notation for benzyl 6-amino-2-(2,6-diaminohexanoylamino)hexanoate?
The canonical SMILES for benzyl 6-amino-2-(2,6-diaminohexanoylamino)hexanoate is NCCCCC(N)C(=O)NC(CCCCN)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 6-amino-2-(2,6-diaminohexanoylamino)hexanoate?
The InChIKey is DMGBGRRPSAKHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O3/c20-12-6-4-10-16(22)18(24)23-17(11-5-7-13-21)19(25)26-14-15-8-2-1-3-9-15/h1-3,8-9,16-17H,4-7,10-14,20-22H2,(H,23,24).
What are the key properties of benzyl 6-amino-2-(2,6-diaminohexanoylamino)hexanoate?
benzyl 6-amino-2-(2,6-diaminohexanoylamino)hexanoate has a molecular weight of 364.49 g/mol, XLogP of 0.80, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-amino-2-(2,6-diaminohexanoylamino)hexanoate is sourced from PubChem (CID 57051472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).