dimethyl (2R)-2-[[(2S)-2-(octadecanoylamino)propanoyl]amino]pentanedioate

C28H52N2O6 — CID 88596033

IUPACdimethyl (2R)-2-[[(2S)-2-(octadecanoylamino)propanoyl]amino]pentanedioate
SMILESCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)OC)C(=O)OC
InChIInChI=1S/C28H52N2O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(31)29-23(2)27(33)30-24(28(34)36-4)21-22-26(32)35-3/h23-24H,5-22H2,1-4H3,(H,29,31)(H,30,33)/t23-,24+/m0/s1
InChIKeyHPDLFJDMIBEHFE-BJKOFHAPSA-N
MW512.73 g/mol
LogP5.36
Rot. Bonds23

About dimethyl (2R)-2-[[(2S)-2-(octadecanoylamino)propanoyl]amino]pentanedioate

dimethyl (2R)-2-[[(2S)-2-(octadecanoylamino)propanoyl]amino]pentanedioate (PubChem CID 88596033) has the molecular formula C28H52N2O6 and a molecular weight of 512.73 g/mol. Its IUPAC name is dimethyl (2R)-2-[[(2S)-2-(octadecanoylamino)propanoyl]amino]pentanedioate.

Molecular Properties

Compound Namedimethyl (2R)-2-[[(2S)-2-(octadecanoylamino)propanoyl]amino]pentanedioate
PubChem CID88596033
Molecular FormulaC28H52N2O6
Molecular Weight512.73 g/mol
Exact Mass512.38
IUPAC Namedimethyl (2R)-2-[[(2S)-2-(octadecanoylamino)propanoyl]amino]pentanedioate
SMILESCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)OC)C(=O)OC
InChIInChI=1S/C28H52N2O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(31)29-23(2)27(33)30-24(28(34)36-4)21-22-26(32)35-3/h23-24H,5-22H2,1-4H3,(H,29,31)(H,30,33)/t23-,24+/m0/s1
InChIKeyHPDLFJDMIBEHFE-BJKOFHAPSA-N
XLogP5.36
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.73
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dimethyl (2R)-2-[[(2S)-2-(octadecanoylamino)propanoyl]amino]pentanedioate with MolForge

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Related Compounds

(4R)-5-methoxy-4-[[(2S)-2-(octadecanoylamino)propanoyl]amino]-5-oxopentanoic acid
CID 14210835
dimethyl 2-(hexadecanoylamino)pentanedioate
CID 23539986
methyl (2S)-2-[[(2S)-2-[[(2S)-2-(decanoylamino)propanoyl]amino]-4-methylpentanoyl]amino]propanoate
CID 21122440
(2R)-5-[[(2S)-3-[(2R)-2-amino-3-methoxy-3-oxopropoxy]-1-methoxy-1-oxopropan-2-yl]amino]-5-oxo-2-[[(2S)-2-(tetradecanoylamino)propanoyl]amino]pentanoic acid
CID 118668639
dimethyl (2R)-2-[[(2S)-2-amino-3-octadecanoyloxypropanoyl]amino]pentanedioate;hydrochloride
CID 88735178
(4R)-5-methoxy-4-[[(2S)-3-methyl-2-(tetradecanoylamino)pentanoyl]amino]-5-oxopentanoic acid
CID 118668683
dimethyl (2S)-2-(tridecanoylamino)butanedioate
CID 54435456
(4R)-5-amino-4-[[(2S)-2-(hexanoylamino)propanoyl]amino]-5-oxopentanoic acid
CID 101061468
methyl 10-[2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]sulfanyloctadecanoate
CID 127037935
5-[[5-[[5-[[4-[[5-[[5-[[4-[[5-[[5-[[4-[[5-[[5-[[4-[[5-[(5-amino-1-methoxy-1,5-dioxopentan-2-yl)amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-5-oxo-2-(tetradecanoylamino)pentanoic acid
CID 177284964
5-[[4-[[5-[[4-[[4-[[5-[[4-[[4-[[5-[[4-[[4-[[5-[[4-[[4-[(5-amino-1-methoxy-1,5-dioxopentan-2-yl)amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-5-oxo-2-(tetradecanoylamino)pentanoic acid
CID 177284939
methyl (2S)-2-(7-oxododecanoylamino)propanoate
CID 54049046

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R)-2-[[(2S)-2-(octadecanoylamino)propanoyl]amino]pentanedioate?
The IUPAC name of dimethyl (2R)-2-[[(2S)-2-(octadecanoylamino)propanoyl]amino]pentanedioate (CID 88596033) is dimethyl (2R)-2-[[(2S)-2-(octadecanoylamino)propanoyl]amino]pentanedioate.
What is the SMILES notation for dimethyl (2R)-2-[[(2S)-2-(octadecanoylamino)propanoyl]amino]pentanedioate?
The canonical SMILES for dimethyl (2R)-2-[[(2S)-2-(octadecanoylamino)propanoyl]amino]pentanedioate is CCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl (2R)-2-[[(2S)-2-(octadecanoylamino)propanoyl]amino]pentanedioate?
The InChIKey is HPDLFJDMIBEHFE-BJKOFHAPSA-N. The full InChI is InChI=1S/C28H52N2O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(31)29-23(2)27(33)30-24(28(34)36-4)21-22-26(32)35-3/h23-24H,5-22H2,1-4H3,(H,29,31)(H,30,33)/t23-,24+/m0/s1.
What are the key properties of dimethyl (2R)-2-[[(2S)-2-(octadecanoylamino)propanoyl]amino]pentanedioate?
dimethyl (2R)-2-[[(2S)-2-(octadecanoylamino)propanoyl]amino]pentanedioate has a molecular weight of 512.73 g/mol, XLogP of 5.36, 23 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R)-2-[[(2S)-2-(octadecanoylamino)propanoyl]amino]pentanedioate is sourced from PubChem (CID 88596033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).