(2S)-2-aminobutanedioic acid;dodecanoic acid

C16H31NO6 — CID 131742199

IUPAC(2S)-2-aminobutanedioic acid;dodecanoic acid
SMILESCCCCCCCCCCCC(=O)O.N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C12H24O2.C4H7NO4/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;5-2(4(8)9)1-3(6)7/h2-11H2,1H3,(H,13,14);2H,1,5H2,(H,6,7)(H,8,9)/t;2-/m.0/s1
InChIKeyKFCULUCJYPOAFY-WNQIDUERSA-N
MW333.43 g/mol
LogP2.86
Rot. Bonds13

About (2S)-2-aminobutanedioic acid;dodecanoic acid

(2S)-2-aminobutanedioic acid;dodecanoic acid (PubChem CID 131742199) has the molecular formula C16H31NO6 and a molecular weight of 333.43 g/mol. Its IUPAC name is (2S)-2-aminobutanedioic acid;dodecanoic acid.

Molecular Properties

Compound Name(2S)-2-aminobutanedioic acid;dodecanoic acid
PubChem CID131742199
Molecular FormulaC16H31NO6
Molecular Weight333.43 g/mol
Exact Mass333.22
IUPAC Name(2S)-2-aminobutanedioic acid;dodecanoic acid
SMILESCCCCCCCCCCCC(=O)O.N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C12H24O2.C4H7NO4/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;5-2(4(8)9)1-3(6)7/h2-11H2,1H3,(H,13,14);2H,1,5H2,(H,6,7)(H,8,9)/t;2-/m.0/s1
InChIKeyKFCULUCJYPOAFY-WNQIDUERSA-N
XLogP2.86
TPSA137.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-aminobutanedioic acid;dodecanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

decanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid
CID 86612385
2-aminopentanedioic acid;dodecanoic acid
CID 175003829
(2S)-2-aminobutanedioic acid;bis(hexan-1-ol)
CID 87354643
(2S)-2-aminobutanedioic acid;2-aminooctanedioic acid
CID 161168741
(2S)-2-aminopropanoic acid;decanoic acid
CID 89052337
2-aminopentanoic acid;pentanoic acid
CID 158644900
decanoic acid;(2S)-2,6-diaminohexanoic acid
CID 87982832
(1,3,5,7,9-13C5)hexadecanoic acid
CID 71309479
docosanoic acid;bis(tetracosanoic acid)
CID 161141504
hexatriacontanoic acid
CID 87094359
tetradecanoic acid
CID 88995416
henicosane;tetracontanoic acid
CID 175935348

Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminobutanedioic acid;dodecanoic acid?
The IUPAC name of (2S)-2-aminobutanedioic acid;dodecanoic acid (CID 131742199) is (2S)-2-aminobutanedioic acid;dodecanoic acid.
What is the SMILES notation for (2S)-2-aminobutanedioic acid;dodecanoic acid?
The canonical SMILES for (2S)-2-aminobutanedioic acid;dodecanoic acid is CCCCCCCCCCCC(=O)O.N[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-aminobutanedioic acid;dodecanoic acid?
The InChIKey is KFCULUCJYPOAFY-WNQIDUERSA-N. The full InChI is InChI=1S/C12H24O2.C4H7NO4/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;5-2(4(8)9)1-3(6)7/h2-11H2,1H3,(H,13,14);2H,1,5H2,(H,6,7)(H,8,9)/t;2-/m.0/s1.
What are the key properties of (2S)-2-aminobutanedioic acid;dodecanoic acid?
(2S)-2-aminobutanedioic acid;dodecanoic acid has a molecular weight of 333.43 g/mol, XLogP of 2.86, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-aminobutanedioic acid;dodecanoic acid is sourced from PubChem (CID 131742199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).