dimethyl (2R)-2-(9-methyldecanoylamino)butanedioate

C17H31NO5 — CID 139590717

IUPACdimethyl (2R)-2-(9-methyldecanoylamino)butanedioate
SMILESCOC(=O)C[C@@H](NC(=O)CCCCCCCC(C)C)C(=O)OC
InChIInChI=1S/C17H31NO5/c1-13(2)10-8-6-5-7-9-11-15(19)18-14(17(21)23-4)12-16(20)22-3/h13-14H,5-12H2,1-4H3,(H,18,19)/t14-/m1/s1
InChIKeyDGUKAPCPLGCHBI-CQSZACIVSA-N
MW329.44 g/mol
LogP2.59
Rot. Bonds12

About dimethyl (2R)-2-(9-methyldecanoylamino)butanedioate

dimethyl (2R)-2-(9-methyldecanoylamino)butanedioate (PubChem CID 139590717) has the molecular formula C17H31NO5 and a molecular weight of 329.44 g/mol. Its IUPAC name is dimethyl (2R)-2-(9-methyldecanoylamino)butanedioate.

Molecular Properties

Compound Namedimethyl (2R)-2-(9-methyldecanoylamino)butanedioate
PubChem CID139590717
Molecular FormulaC17H31NO5
Molecular Weight329.44 g/mol
Exact Mass329.22
IUPAC Namedimethyl (2R)-2-(9-methyldecanoylamino)butanedioate
SMILESCOC(=O)C[C@@H](NC(=O)CCCCCCCC(C)C)C(=O)OC
InChIInChI=1S/C17H31NO5/c1-13(2)10-8-6-5-7-9-11-15(19)18-14(17(21)23-4)12-16(20)22-3/h13-14H,5-12H2,1-4H3,(H,18,19)/t14-/m1/s1
InChIKeyDGUKAPCPLGCHBI-CQSZACIVSA-N
XLogP2.59
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Disodium N-Lauroyl Aspartate
CID 14626387
Sodium Lauroyl Aspartate
CID 71587154
Zinc bis-(methyl palmitoyl aspartate)
CID 11855235
6-methyl-3-oxo-N-[(3S)-2-oxooxolan-3-yl]undecanamide
CID 10935381
Diethyl palmitoyl aspartate
CID 57508456
Bacillamidin B
CID 139590718
N-Lauroyl-l-aspartic acid
CID 11370477
10-cyclopropyl-3-oxo-N-[(3S)-2-oxooxolan-3-yl]decanamide
CID 44409790
N-(13-methyltetradecanoyl)alanine methyl ester (iso-C15:0-NAME)
CID 156581860
l-Valine, N-capryloyl-, methyl ester
CID 531514
(2S)-2-hexyl-N-[(3S)-2-oxooxolan-3-yl]decanamide
CID 132281922
n-Dodecanoylaspartic acid
CID 539904

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R)-2-(9-methyldecanoylamino)butanedioate?
The IUPAC name of dimethyl (2R)-2-(9-methyldecanoylamino)butanedioate (CID 139590717) is dimethyl (2R)-2-(9-methyldecanoylamino)butanedioate.
What is the SMILES notation for dimethyl (2R)-2-(9-methyldecanoylamino)butanedioate?
The canonical SMILES for dimethyl (2R)-2-(9-methyldecanoylamino)butanedioate is COC(=O)C[C@@H](NC(=O)CCCCCCCC(C)C)C(=O)OC.
What is the InChIKey of dimethyl (2R)-2-(9-methyldecanoylamino)butanedioate?
The InChIKey is DGUKAPCPLGCHBI-CQSZACIVSA-N. The full InChI is InChI=1S/C17H31NO5/c1-13(2)10-8-6-5-7-9-11-15(19)18-14(17(21)23-4)12-16(20)22-3/h13-14H,5-12H2,1-4H3,(H,18,19)/t14-/m1/s1.
What are the key properties of dimethyl (2R)-2-(9-methyldecanoylamino)butanedioate?
dimethyl (2R)-2-(9-methyldecanoylamino)butanedioate has a molecular weight of 329.44 g/mol, XLogP of 2.59, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R)-2-(9-methyldecanoylamino)butanedioate is sourced from PubChem (CID 139590717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).