dimethyl (2R)-2-[[(2S)-2-amino-3-octadecanoyloxypropanoyl]amino]pentanedioate;hydrochloride

C28H53ClN2O7 — CID 88735178

IUPACdimethyl (2R)-2-[[(2S)-2-amino-3-octadecanoyloxypropanoyl]amino]pentanedioate;hydrochloride
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@H](N)C(=O)N[C@H](CCC(=O)OC)C(=O)OC.Cl
InChIInChI=1S/C28H52N2O7.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(32)37-22-23(29)27(33)30-24(28(34)36-3)20-21-25(31)35-2;/h23-24H,4-22,29H2,1-3H3,(H,30,33);1H/t23-,24+;/m0./s1
InChIKeyXDSNDDIIBPHLKZ-KZDWWKKTSA-N
MW565.19 g/mol
LogP5.15
Rot. Bonds24

About dimethyl (2R)-2-[[(2S)-2-amino-3-octadecanoyloxypropanoyl]amino]pentanedioate;hydrochloride

dimethyl (2R)-2-[[(2S)-2-amino-3-octadecanoyloxypropanoyl]amino]pentanedioate;hydrochloride (PubChem CID 88735178) has the molecular formula C28H53ClN2O7 and a molecular weight of 565.19 g/mol. Its IUPAC name is dimethyl (2R)-2-[[(2S)-2-amino-3-octadecanoyloxypropanoyl]amino]pentanedioate;hydrochloride.

Molecular Properties

Compound Namedimethyl (2R)-2-[[(2S)-2-amino-3-octadecanoyloxypropanoyl]amino]pentanedioate;hydrochloride
PubChem CID88735178
Molecular FormulaC28H53ClN2O7
Molecular Weight565.19 g/mol
Exact Mass564.35
IUPAC Namedimethyl (2R)-2-[[(2S)-2-amino-3-octadecanoyloxypropanoyl]amino]pentanedioate;hydrochloride
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@H](N)C(=O)N[C@H](CCC(=O)OC)C(=O)OC.Cl
InChIInChI=1S/C28H52N2O7.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(32)37-22-23(29)27(33)30-24(28(34)36-3)20-21-25(31)35-2;/h23-24H,4-22,29H2,1-3H3,(H,30,33);1H/t23-,24+;/m0./s1
InChIKeyXDSNDDIIBPHLKZ-KZDWWKKTSA-N
XLogP5.15
TPSA134.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.19
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze dimethyl (2R)-2-[[(2S)-2-amino-3-octadecanoyloxypropanoyl]amino]pentanedioate;hydrochloride with MolForge

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Related Compounds

dimethyl 2-(hexadecanoylamino)pentanedioate
CID 23539986
dimethyl (2R)-2-[[(2S)-2-(octadecanoylamino)propanoyl]amino]pentanedioate
CID 88596033
diethyl (2R)-2-[[(2R)-2-amino-5-methoxy-5-oxopentanoyl]amino]pentanedioate
CID 137495952
dimethyl 2-[[(2S)-2,6-diaminohexanoyl]amino]pentanedioate
CID 89117111
(3-methoxy-2-methyl-3-oxopropyl) heptanoate
CID 91364088
methyl heptanoate;dihydrochloride
CID 140971064
methyl nonanoate;hydrochloride
CID 141151355
2-[(2S)-2-amino-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethyl octadecanoate
CID 118524215
methyl 2-methyldodecanoate;methyl tridecanoate
CID 175026615
1-O-methyl 5-O-tetradecanoyl 2-aminopentanedioate
CID 135151678
dimethyl 2-acetamidononanedioate
CID 71387450
methyl (2R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]decanoate
CID 11738548

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R)-2-[[(2S)-2-amino-3-octadecanoyloxypropanoyl]amino]pentanedioate;hydrochloride?
The IUPAC name of dimethyl (2R)-2-[[(2S)-2-amino-3-octadecanoyloxypropanoyl]amino]pentanedioate;hydrochloride (CID 88735178) is dimethyl (2R)-2-[[(2S)-2-amino-3-octadecanoyloxypropanoyl]amino]pentanedioate;hydrochloride.
What is the SMILES notation for dimethyl (2R)-2-[[(2S)-2-amino-3-octadecanoyloxypropanoyl]amino]pentanedioate;hydrochloride?
The canonical SMILES for dimethyl (2R)-2-[[(2S)-2-amino-3-octadecanoyloxypropanoyl]amino]pentanedioate;hydrochloride is CCCCCCCCCCCCCCCCCC(=O)OC[C@H](N)C(=O)N[C@H](CCC(=O)OC)C(=O)OC.Cl.
What is the InChIKey of dimethyl (2R)-2-[[(2S)-2-amino-3-octadecanoyloxypropanoyl]amino]pentanedioate;hydrochloride?
The InChIKey is XDSNDDIIBPHLKZ-KZDWWKKTSA-N. The full InChI is InChI=1S/C28H52N2O7.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(32)37-22-23(29)27(33)30-24(28(34)36-3)20-21-25(31)35-2;/h23-24H,4-22,29H2,1-3H3,(H,30,33);1H/t23-,24+;/m0./s1.
What are the key properties of dimethyl (2R)-2-[[(2S)-2-amino-3-octadecanoyloxypropanoyl]amino]pentanedioate;hydrochloride?
dimethyl (2R)-2-[[(2S)-2-amino-3-octadecanoyloxypropanoyl]amino]pentanedioate;hydrochloride has a molecular weight of 565.19 g/mol, XLogP of 5.15, 24 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R)-2-[[(2S)-2-amino-3-octadecanoyloxypropanoyl]amino]pentanedioate;hydrochloride is sourced from PubChem (CID 88735178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).