2-[(11-hydroxy-10-methyldodecanoyl)amino]butanedioic acid

C17H31NO6 — CID 171159696

IUPAC2-[(11-hydroxy-10-methyldodecanoyl)amino]butanedioic acid
SMILESCC(O)C(C)CCCCCCCCC(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C17H31NO6/c1-12(13(2)19)9-7-5-3-4-6-8-10-15(20)18-14(17(23)24)11-16(21)22/h12-14,19H,3-11H2,1-2H3,(H,18,20)(H,21,22)(H,23,24)
InChIKeyABNMQHAFTTUSEY-UHFFFAOYSA-N
MW345.44 g/mol
LogP2.17
Rot. Bonds14

About 2-[(11-hydroxy-10-methyldodecanoyl)amino]butanedioic acid

2-[(11-hydroxy-10-methyldodecanoyl)amino]butanedioic acid (PubChem CID 171159696) has the molecular formula C17H31NO6 and a molecular weight of 345.44 g/mol. Its IUPAC name is 2-[(11-hydroxy-10-methyldodecanoyl)amino]butanedioic acid.

Molecular Properties

Compound Name2-[(11-hydroxy-10-methyldodecanoyl)amino]butanedioic acid
PubChem CID171159696
Molecular FormulaC17H31NO6
Molecular Weight345.44 g/mol
Exact Mass345.22
IUPAC Name2-[(11-hydroxy-10-methyldodecanoyl)amino]butanedioic acid
SMILESCC(O)C(C)CCCCCCCCC(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C17H31NO6/c1-12(13(2)19)9-7-5-3-4-6-8-10-15(20)18-14(17(23)24)11-16(21)22/h12-14,19H,3-11H2,1-2H3,(H,18,20)(H,21,22)(H,23,24)
InChIKeyABNMQHAFTTUSEY-UHFFFAOYSA-N
XLogP2.17
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(hexadecanoylamino)butanedioic acid
CID 14585950
potassium;hydride;2-(tetradecanoylamino)butanedioic acid
CID 175453509
potassium;(2S)-2-(dodecanoylamino)butanedioic acid;hydride
CID 174413671
(2S)-2-(4-carboxybutanoylamino)butanedioic acid
CID 87693716
disodium;(2S)-2-(hexanoylamino)butanedioic acid;hydride
CID 174918684
(2S)-2-[[10-[[(1S)-1,3-dicarboxypropyl]amino]-10-oxodecanoyl]amino]pentanedioic acid
CID 92974928
6-amino-2-(6-aminohexanoylamino)hexanoic acid
CID 19028400
(2S)-6-amino-2-(8-aminooctanoylamino)hexanoic acid
CID 118249963
18-[[(1S)-5-amino-1-carboxypentyl]amino]-18-oxooctadecanoic acid
CID 177296826
18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-oxopentyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 88946725
hexadecan-7-ol;(2S)-2-(hexadecanoylamino)pentanedioic acid
CID 175883903
(2S)-2-[[6-[[(1S)-1,3-dicarboxypropyl]amino]-6-oxohexanoyl]amino]pentanedioic acid
CID 100780583

Frequently Asked Questions

What is the IUPAC name of 2-[(11-hydroxy-10-methyldodecanoyl)amino]butanedioic acid?
The IUPAC name of 2-[(11-hydroxy-10-methyldodecanoyl)amino]butanedioic acid (CID 171159696) is 2-[(11-hydroxy-10-methyldodecanoyl)amino]butanedioic acid.
What is the SMILES notation for 2-[(11-hydroxy-10-methyldodecanoyl)amino]butanedioic acid?
The canonical SMILES for 2-[(11-hydroxy-10-methyldodecanoyl)amino]butanedioic acid is CC(O)C(C)CCCCCCCCC(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[(11-hydroxy-10-methyldodecanoyl)amino]butanedioic acid?
The InChIKey is ABNMQHAFTTUSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO6/c1-12(13(2)19)9-7-5-3-4-6-8-10-15(20)18-14(17(23)24)11-16(21)22/h12-14,19H,3-11H2,1-2H3,(H,18,20)(H,21,22)(H,23,24).
What are the key properties of 2-[(11-hydroxy-10-methyldodecanoyl)amino]butanedioic acid?
2-[(11-hydroxy-10-methyldodecanoyl)amino]butanedioic acid has a molecular weight of 345.44 g/mol, XLogP of 2.17, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(11-hydroxy-10-methyldodecanoyl)amino]butanedioic acid is sourced from PubChem (CID 171159696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).