benzyl (2S)-6-amino-2-(icosanoylamino)hexanoate

C33H58N2O3 — CID 139764013

IUPACbenzyl (2S)-6-amino-2-(icosanoylamino)hexanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)OCc1ccccc1
InChIInChI=1S/C33H58N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-27-32(36)35-31(26-22-23-28-34)33(37)38-29-30-24-19-18-20-25-30/h18-20,24-25,31H,2-17,21-23,26-29,34H2,1H3,(H,35,36)/t31-/m0/s1
InChIKeyCHSJJXNHGUDRFT-HKBQPEDESA-N
MW530.84 g/mol
LogP8.39
Rot. Bonds26

About benzyl (2S)-6-amino-2-(icosanoylamino)hexanoate

benzyl (2S)-6-amino-2-(icosanoylamino)hexanoate (PubChem CID 139764013) has the molecular formula C33H58N2O3 and a molecular weight of 530.84 g/mol. Its IUPAC name is benzyl (2S)-6-amino-2-(icosanoylamino)hexanoate.

Molecular Properties

Compound Namebenzyl (2S)-6-amino-2-(icosanoylamino)hexanoate
PubChem CID139764013
Molecular FormulaC33H58N2O3
Molecular Weight530.84 g/mol
Exact Mass530.44
IUPAC Namebenzyl (2S)-6-amino-2-(icosanoylamino)hexanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)OCc1ccccc1
InChIInChI=1S/C33H58N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-27-32(36)35-31(26-22-23-28-34)33(37)38-29-30-24-19-18-20-25-30/h18-20,24-25,31H,2-17,21-23,26-29,34H2,1H3,(H,35,36)/t31-/m0/s1
InChIKeyCHSJJXNHGUDRFT-HKBQPEDESA-N
XLogP8.39
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.84
LogP ≤ 58.39
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 6-amino-2-(hexanoylamino)hexanoate
CID 174928987
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
ethyl (2S)-6-amino-2-(tetradecanoylamino)hexanoate
CID 87749566
benzyl (2S)-2-(decanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 6709913
propyl (2S)-6-amino-2-(dodecanoylamino)hexanoate
CID 20606573
hexadecyl 6-amino-2-(hexadecanoylamino)hexanoate
CID 139584800
benzyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate
CID 7408212
methyl (2S)-6-amino-2-(icosanoylamino)hexanoate
CID 139764114
methyl 6-amino-2-(tridecanoylamino)hexanoate
CID 19368986
benzyl (2R)-5-[[(2S)-3-[(2R)-2-amino-3-methoxy-3-oxopropoxy]-1-methoxy-1-oxopropan-2-yl]amino]-5-oxo-2-(tetradecanoylamino)pentanoate
CID 118668585

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-6-amino-2-(icosanoylamino)hexanoate?
The IUPAC name of benzyl (2S)-6-amino-2-(icosanoylamino)hexanoate (CID 139764013) is benzyl (2S)-6-amino-2-(icosanoylamino)hexanoate.
What is the SMILES notation for benzyl (2S)-6-amino-2-(icosanoylamino)hexanoate?
The canonical SMILES for benzyl (2S)-6-amino-2-(icosanoylamino)hexanoate is CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-6-amino-2-(icosanoylamino)hexanoate?
The InChIKey is CHSJJXNHGUDRFT-HKBQPEDESA-N. The full InChI is InChI=1S/C33H58N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-27-32(36)35-31(26-22-23-28-34)33(37)38-29-30-24-19-18-20-25-30/h18-20,24-25,31H,2-17,21-23,26-29,34H2,1H3,(H,35,36)/t31-/m0/s1.
What are the key properties of benzyl (2S)-6-amino-2-(icosanoylamino)hexanoate?
benzyl (2S)-6-amino-2-(icosanoylamino)hexanoate has a molecular weight of 530.84 g/mol, XLogP of 8.39, 26 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-6-amino-2-(icosanoylamino)hexanoate is sourced from PubChem (CID 139764013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).