propyl (2S)-6-amino-2-(dodecanoylamino)hexanoate

C21H42N2O3 — CID 20606573

IUPACpropyl (2S)-6-amino-2-(dodecanoylamino)hexanoate
SMILESCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)OCCC
InChIInChI=1S/C21H42N2O3/c1-3-5-6-7-8-9-10-11-12-16-20(24)23-19(15-13-14-17-22)21(25)26-18-4-2/h19H,3-18,22H2,1-2H3,(H,23,24)/t19-/m0/s1
InChIKeyJDFHMJBJUORITN-IBGZPJMESA-N
MW370.58 g/mol
LogP4.47
Rot. Bonds18

About propyl (2S)-6-amino-2-(dodecanoylamino)hexanoate

propyl (2S)-6-amino-2-(dodecanoylamino)hexanoate (PubChem CID 20606573) has the molecular formula C21H42N2O3 and a molecular weight of 370.58 g/mol. Its IUPAC name is propyl (2S)-6-amino-2-(dodecanoylamino)hexanoate.

Molecular Properties

Compound Namepropyl (2S)-6-amino-2-(dodecanoylamino)hexanoate
PubChem CID20606573
Molecular FormulaC21H42N2O3
Molecular Weight370.58 g/mol
Exact Mass370.32
IUPAC Namepropyl (2S)-6-amino-2-(dodecanoylamino)hexanoate
SMILESCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)OCCC
InChIInChI=1S/C21H42N2O3/c1-3-5-6-7-8-9-10-11-12-16-20(24)23-19(15-13-14-17-22)21(25)26-18-4-2/h19H,3-18,22H2,1-2H3,(H,23,24)/t19-/m0/s1
InChIKeyJDFHMJBJUORITN-IBGZPJMESA-N
XLogP4.47
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.58
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze propyl (2S)-6-amino-2-(dodecanoylamino)hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

hexadecyl 6-amino-2-(hexadecanoylamino)hexanoate
CID 139584800
ethyl (2S)-6-amino-2-(tetradecanoylamino)hexanoate
CID 87749566
methyl (2S)-6-amino-2-(icosanoylamino)hexanoate
CID 139764114
methyl 6-amino-2-(tridecanoylamino)hexanoate
CID 19368986
methyl (2S)-6-amino-2-(hexanoylamino)hexanoate;hydrochloride
CID 139747239
(2S)-6-amino-2-(heptadecanoylamino)hexanoic acid
CID 171116907
6-amino-2-(nonanoylamino)hexanoic acid
CID 22722100
6-amino-2-(octanoylamino)hexanoic acid;sulfane
CID 174384017
N-(6-aminohexan-2-yl)octanamide
CID 123172105
zinc bis((2S)-6-amino-2-(dodecanoylamino)hexanoate)
CID 157255279
dodecyl (2S)-2,6-bis(hexanoylamino)hexanoate
CID 18639397
6-amino-2-(hexanoylamino)hexanoic acid;dodecanamide
CID 174328411

Frequently Asked Questions

What is the IUPAC name of propyl (2S)-6-amino-2-(dodecanoylamino)hexanoate?
The IUPAC name of propyl (2S)-6-amino-2-(dodecanoylamino)hexanoate (CID 20606573) is propyl (2S)-6-amino-2-(dodecanoylamino)hexanoate.
What is the SMILES notation for propyl (2S)-6-amino-2-(dodecanoylamino)hexanoate?
The canonical SMILES for propyl (2S)-6-amino-2-(dodecanoylamino)hexanoate is CCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)OCCC.
What is the InChIKey of propyl (2S)-6-amino-2-(dodecanoylamino)hexanoate?
The InChIKey is JDFHMJBJUORITN-IBGZPJMESA-N. The full InChI is InChI=1S/C21H42N2O3/c1-3-5-6-7-8-9-10-11-12-16-20(24)23-19(15-13-14-17-22)21(25)26-18-4-2/h19H,3-18,22H2,1-2H3,(H,23,24)/t19-/m0/s1.
What are the key properties of propyl (2S)-6-amino-2-(dodecanoylamino)hexanoate?
propyl (2S)-6-amino-2-(dodecanoylamino)hexanoate has a molecular weight of 370.58 g/mol, XLogP of 4.47, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (2S)-6-amino-2-(dodecanoylamino)hexanoate is sourced from PubChem (CID 20606573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).