benzyl 6-amino-2-(hexanoylamino)hexanoate

C19H30N2O3 — CID 174928987

IUPACbenzyl 6-amino-2-(hexanoylamino)hexanoate
SMILESCCCCCC(=O)NC(CCCCN)C(=O)OCc1ccccc1
InChIInChI=1S/C19H30N2O3/c1-2-3-5-13-18(22)21-17(12-8-9-14-20)19(23)24-15-16-10-6-4-7-11-16/h4,6-7,10-11,17H,2-3,5,8-9,12-15,20H2,1H3,(H,21,22)
InChIKeyPBHTWTXVHMJBRO-UHFFFAOYSA-N
MW334.46 g/mol
LogP2.92
Rot. Bonds12

About benzyl 6-amino-2-(hexanoylamino)hexanoate

benzyl 6-amino-2-(hexanoylamino)hexanoate (PubChem CID 174928987) has the molecular formula C19H30N2O3 and a molecular weight of 334.46 g/mol. Its IUPAC name is benzyl 6-amino-2-(hexanoylamino)hexanoate.

Molecular Properties

Compound Namebenzyl 6-amino-2-(hexanoylamino)hexanoate
PubChem CID174928987
Molecular FormulaC19H30N2O3
Molecular Weight334.46 g/mol
Exact Mass334.23
IUPAC Namebenzyl 6-amino-2-(hexanoylamino)hexanoate
SMILESCCCCCC(=O)NC(CCCCN)C(=O)OCc1ccccc1
InChIInChI=1S/C19H30N2O3/c1-2-3-5-13-18(22)21-17(12-8-9-14-20)19(23)24-15-16-10-6-4-7-11-16/h4,6-7,10-11,17H,2-3,5,8-9,12-15,20H2,1H3,(H,21,22)
InChIKeyPBHTWTXVHMJBRO-UHFFFAOYSA-N
XLogP2.92
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S)-6-amino-2-(icosanoylamino)hexanoate
CID 139764013
benzyl 18-[(6-amino-1-oxo-1-phenylmethoxyhexan-2-yl)amino]-18-oxooctadecanoate
CID 172500735
benzyl 2-(6-aminohexanoylamino)-5-[(5-methoxy-1-oxo-1-phenylmethoxypentan-2-yl)amino]-5-oxopentanoate
CID 123991737
benzyl (2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoate
CID 139764089
benzyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate
CID 7408212
ethyl (2S)-6-amino-2-(tetradecanoylamino)hexanoate
CID 87749566
benzyl (2S)-2-(decanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 6709913
benzyl 6-amino-2-(2,6-diaminohexanoylamino)hexanoate
CID 57051472
ethyl 7-oxo-7-(pentylamino)-2-(phenylmethoxycarbonylamino)heptanoate
CID 10669075
propyl (2S)-6-amino-2-(dodecanoylamino)hexanoate
CID 20606573
hexadecyl 6-amino-2-(hexadecanoylamino)hexanoate
CID 139584800
methyl (2S)-6-amino-2-(icosanoylamino)hexanoate
CID 139764114

Frequently Asked Questions

What is the IUPAC name of benzyl 6-amino-2-(hexanoylamino)hexanoate?
The IUPAC name of benzyl 6-amino-2-(hexanoylamino)hexanoate (CID 174928987) is benzyl 6-amino-2-(hexanoylamino)hexanoate.
What is the SMILES notation for benzyl 6-amino-2-(hexanoylamino)hexanoate?
The canonical SMILES for benzyl 6-amino-2-(hexanoylamino)hexanoate is CCCCCC(=O)NC(CCCCN)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 6-amino-2-(hexanoylamino)hexanoate?
The InChIKey is PBHTWTXVHMJBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O3/c1-2-3-5-13-18(22)21-17(12-8-9-14-20)19(23)24-15-16-10-6-4-7-11-16/h4,6-7,10-11,17H,2-3,5,8-9,12-15,20H2,1H3,(H,21,22).
What are the key properties of benzyl 6-amino-2-(hexanoylamino)hexanoate?
benzyl 6-amino-2-(hexanoylamino)hexanoate has a molecular weight of 334.46 g/mol, XLogP of 2.92, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-amino-2-(hexanoylamino)hexanoate is sourced from PubChem (CID 174928987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).