(2S)-6-amino-2-[butan-2-yl(dodecanoyl)amino]hexanoic acid;hydrochloride

C22H45ClN2O3 — CID 89123916

IUPAC(2S)-6-amino-2-[butan-2-yl(dodecanoyl)amino]hexanoic acid;hydrochloride
SMILESCCCCCCCCCCCC(=O)N(C(C)CC)[C@@H](CCCCN)C(=O)O.Cl
InChIInChI=1S/C22H44N2O3.ClH/c1-4-6-7-8-9-10-11-12-13-17-21(25)24(19(3)5-2)20(22(26)27)16-14-15-18-23;/h19-20H,4-18,23H2,1-3H3,(H,26,27);1H/t19?,20-;/m0./s1
InChIKeyLNJXWOFCDVLNQO-XSAAWUBDSA-N
MW421.07 g/mol
LogP5.54
Rot. Bonds18

About (2S)-6-amino-2-[butan-2-yl(dodecanoyl)amino]hexanoic acid;hydrochloride

(2S)-6-amino-2-[butan-2-yl(dodecanoyl)amino]hexanoic acid;hydrochloride (PubChem CID 89123916) has the molecular formula C22H45ClN2O3 and a molecular weight of 421.07 g/mol. Its IUPAC name is (2S)-6-amino-2-[butan-2-yl(dodecanoyl)amino]hexanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-6-amino-2-[butan-2-yl(dodecanoyl)amino]hexanoic acid;hydrochloride
PubChem CID89123916
Molecular FormulaC22H45ClN2O3
Molecular Weight421.07 g/mol
Exact Mass420.31
IUPAC Name(2S)-6-amino-2-[butan-2-yl(dodecanoyl)amino]hexanoic acid;hydrochloride
SMILESCCCCCCCCCCCC(=O)N(C(C)CC)[C@@H](CCCCN)C(=O)O.Cl
InChIInChI=1S/C22H44N2O3.ClH/c1-4-6-7-8-9-10-11-12-13-17-21(25)24(19(3)5-2)20(22(26)27)16-14-15-18-23;/h19-20H,4-18,23H2,1-3H3,(H,26,27);1H/t19?,20-;/m0./s1
InChIKeyLNJXWOFCDVLNQO-XSAAWUBDSA-N
XLogP5.54
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.07
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-6-amino-2-[butan-2-yl(dodecanoyl)amino]hexanoic acid
CID 89123917
(2S)-6-amino-2-[dodecanoyl(isothiocyanato)amino]hexanoic acid
CID 88593036
(2S)-6-amino-2-(dipentylamino)hexanoic acid
CID 57295047
(2S)-2-amino-6-[di(dodecanoyl)amino]hexanoic acid;octadecan-1-amine
CID 87345820
2-[acetyl(propan-2-yl)amino]nonanoic acid
CID 55234606
2-(dimethylamino)pentanoic acid;dodecan-1-amine
CID 172752605
2-(dimethylamino)pentadecanoic acid;hydrochloride
CID 87499144
CID 158112465
CID 158112465
(2S)-2-aminopropanoic acid;2-[bis(2-aminoethyl)amino]tetradecanoic acid
CID 87338408
N-[(2S)-2,6-diaminohexanoyl]-N-octanoyloctanamide
CID 139816414
decan-1-amine;2-hydroxypropanoic acid
CID 88700123
2,6-diaminohexanoic acid;dodecanamide
CID 87964138

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[butan-2-yl(dodecanoyl)amino]hexanoic acid;hydrochloride?
The IUPAC name of (2S)-6-amino-2-[butan-2-yl(dodecanoyl)amino]hexanoic acid;hydrochloride (CID 89123916) is (2S)-6-amino-2-[butan-2-yl(dodecanoyl)amino]hexanoic acid;hydrochloride.
What is the SMILES notation for (2S)-6-amino-2-[butan-2-yl(dodecanoyl)amino]hexanoic acid;hydrochloride?
The canonical SMILES for (2S)-6-amino-2-[butan-2-yl(dodecanoyl)amino]hexanoic acid;hydrochloride is CCCCCCCCCCCC(=O)N(C(C)CC)[C@@H](CCCCN)C(=O)O.Cl.
What is the InChIKey of (2S)-6-amino-2-[butan-2-yl(dodecanoyl)amino]hexanoic acid;hydrochloride?
The InChIKey is LNJXWOFCDVLNQO-XSAAWUBDSA-N. The full InChI is InChI=1S/C22H44N2O3.ClH/c1-4-6-7-8-9-10-11-12-13-17-21(25)24(19(3)5-2)20(22(26)27)16-14-15-18-23;/h19-20H,4-18,23H2,1-3H3,(H,26,27);1H/t19?,20-;/m0./s1.
What are the key properties of (2S)-6-amino-2-[butan-2-yl(dodecanoyl)amino]hexanoic acid;hydrochloride?
(2S)-6-amino-2-[butan-2-yl(dodecanoyl)amino]hexanoic acid;hydrochloride has a molecular weight of 421.07 g/mol, XLogP of 5.54, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[butan-2-yl(dodecanoyl)amino]hexanoic acid;hydrochloride is sourced from PubChem (CID 89123916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).