(2S)-2-amino-6-[(3-dodecoxy-2-hydroxypropyl)amino]hexanoic acid;hydrochloride

C21H45ClN2O4 — CID 18392215

IUPAC(2S)-2-amino-6-[(3-dodecoxy-2-hydroxypropyl)amino]hexanoic acid;hydrochloride
SMILESCCCCCCCCCCCCOCC(O)CNCCCC[C@H](N)C(=O)O.Cl
InChIInChI=1S/C21H44N2O4.ClH/c1-2-3-4-5-6-7-8-9-10-13-16-27-18-19(24)17-23-15-12-11-14-20(22)21(25)26;/h19-20,23-24H,2-18,22H2,1H3,(H,25,26);1H/t19?,20-;/m0./s1
InChIKeyUYJBICKXNBDRBT-XSAAWUBDSA-N
MW425.05 g/mol
LogP3.88
Rot. Bonds21

About (2S)-2-amino-6-[(3-dodecoxy-2-hydroxypropyl)amino]hexanoic acid;hydrochloride

(2S)-2-amino-6-[(3-dodecoxy-2-hydroxypropyl)amino]hexanoic acid;hydrochloride (PubChem CID 18392215) has the molecular formula C21H45ClN2O4 and a molecular weight of 425.05 g/mol. Its IUPAC name is (2S)-2-amino-6-[(3-dodecoxy-2-hydroxypropyl)amino]hexanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-6-[(3-dodecoxy-2-hydroxypropyl)amino]hexanoic acid;hydrochloride
PubChem CID18392215
Molecular FormulaC21H45ClN2O4
Molecular Weight425.05 g/mol
Exact Mass424.31
IUPAC Name(2S)-2-amino-6-[(3-dodecoxy-2-hydroxypropyl)amino]hexanoic acid;hydrochloride
SMILESCCCCCCCCCCCCOCC(O)CNCCCC[C@H](N)C(=O)O.Cl
InChIInChI=1S/C21H44N2O4.ClH/c1-2-3-4-5-6-7-8-9-10-13-16-27-18-19(24)17-23-15-12-11-14-20(22)21(25)26;/h19-20,23-24H,2-18,22H2,1H3,(H,25,26);1H/t19?,20-;/m0./s1
InChIKeyUYJBICKXNBDRBT-XSAAWUBDSA-N
XLogP3.88
TPSA104.81 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.05
LogP ≤ 53.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-6-[(3-dodecoxy-2-hydroxypropyl)amino]hexanoic acid;hydrochloride with MolForge

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Related Compounds

4-[(2-hydroxy-3-octoxypropyl)amino]butanamide
CID 60908998
(2R)-1-[2-[[(2S)-2-hydroxy-3-pentoxypropyl]amino]ethylamino]-3-pentoxypropan-2-ol
CID 92765334
2-[(2-hydroxy-3-octoxypropyl)amino]ethyl carbamate
CID 83209945
5-[(2-hydroxy-3-octoxypropyl)amino]pentan-2-ol
CID 106130441
1-(3-ethoxypropylamino)-3-octoxypropan-2-ol
CID 60634251
1-(3-hydroxypropylamino)-3-octoxypropan-2-ol
CID 60634002
1-pentoxy-3-(propylamino)propan-2-ol
CID 43275105
1-(2-hydroxyethylamino)-3-(8-methylheptadecoxy)propan-2-ol
CID 101143561
2-amino-3-decoxypropanoic acid
CID 134329186
4-[(2-hydroxy-3-octoxypropyl)amino]-1-methoxybutan-2-ol
CID 106246427
[3-[(5-amino-6-methoxy-6-oxohexyl)amino]-2-hydroxypropyl] docosanoate
CID 91226065
[3-[(5-amino-6-ethoxy-6-oxohexyl)amino]-2-hydroxypropyl] dodecanoate
CID 59440017

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-[(3-dodecoxy-2-hydroxypropyl)amino]hexanoic acid;hydrochloride?
The IUPAC name of (2S)-2-amino-6-[(3-dodecoxy-2-hydroxypropyl)amino]hexanoic acid;hydrochloride (CID 18392215) is (2S)-2-amino-6-[(3-dodecoxy-2-hydroxypropyl)amino]hexanoic acid;hydrochloride.
What is the SMILES notation for (2S)-2-amino-6-[(3-dodecoxy-2-hydroxypropyl)amino]hexanoic acid;hydrochloride?
The canonical SMILES for (2S)-2-amino-6-[(3-dodecoxy-2-hydroxypropyl)amino]hexanoic acid;hydrochloride is CCCCCCCCCCCCOCC(O)CNCCCC[C@H](N)C(=O)O.Cl.
What is the InChIKey of (2S)-2-amino-6-[(3-dodecoxy-2-hydroxypropyl)amino]hexanoic acid;hydrochloride?
The InChIKey is UYJBICKXNBDRBT-XSAAWUBDSA-N. The full InChI is InChI=1S/C21H44N2O4.ClH/c1-2-3-4-5-6-7-8-9-10-13-16-27-18-19(24)17-23-15-12-11-14-20(22)21(25)26;/h19-20,23-24H,2-18,22H2,1H3,(H,25,26);1H/t19?,20-;/m0./s1.
What are the key properties of (2S)-2-amino-6-[(3-dodecoxy-2-hydroxypropyl)amino]hexanoic acid;hydrochloride?
(2S)-2-amino-6-[(3-dodecoxy-2-hydroxypropyl)amino]hexanoic acid;hydrochloride has a molecular weight of 425.05 g/mol, XLogP of 3.88, 21 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-[(3-dodecoxy-2-hydroxypropyl)amino]hexanoic acid;hydrochloride is sourced from PubChem (CID 18392215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).