(2S)-2-(dodecanoylamino)-3-methylbutanoic acid

C17H33NO3 — CID 26658

IUPAC(2S)-2-(dodecanoylamino)-3-methylbutanoic acid
SMILESCCCCCCCCCCCC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C17H33NO3/c1-4-5-6-7-8-9-10-11-12-13-15(19)18-16(14(2)3)17(20)21/h14,16H,4-13H2,1-3H3,(H,18,19)(H,20,21)/t16-/m0/s1
InChIKeyWQHXCNGQDLRDMP-INIZCTEOSA-N
MW299.45 g/mol
LogP4.13
Rot. Bonds13

About (2S)-2-(dodecanoylamino)-3-methylbutanoic acid

(2S)-2-(dodecanoylamino)-3-methylbutanoic acid (PubChem CID 26658) has the molecular formula C17H33NO3 and a molecular weight of 299.45 g/mol. Its IUPAC name is (2S)-2-(dodecanoylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(dodecanoylamino)-3-methylbutanoic acid
PubChem CID26658
Molecular FormulaC17H33NO3
Molecular Weight299.45 g/mol
Exact Mass299.25
IUPAC Name(2S)-2-(dodecanoylamino)-3-methylbutanoic acid
SMILESCCCCCCCCCCCC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C17H33NO3/c1-4-5-6-7-8-9-10-11-12-13-15(19)18-16(14(2)3)17(20)21/h14,16H,4-13H2,1-3H3,(H,18,19)(H,20,21)/t16-/m0/s1
InChIKeyWQHXCNGQDLRDMP-INIZCTEOSA-N
XLogP4.13
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.45
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-Palmitoylglycine
CID 151008
Capryloyl Glycine
CID 84290
L-Lysine-L-valine
CID 6992341
Valyllysine
CID 168058
N-Myristoylglycine
CID 72348
Lysyl-Leucine
CID 7016103
Lauroyl Lysine
CID 104151
N-Stearoyl glycine
CID 95070
N-Lauroylglycine
CID 346152
N-Undecanoylglycine
CID 454092
Ac-Leu-Leu-Norleucinol
CID 446403
Lys-Ile
CID 7010499

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(dodecanoylamino)-3-methylbutanoic acid?
The IUPAC name of (2S)-2-(dodecanoylamino)-3-methylbutanoic acid (CID 26658) is (2S)-2-(dodecanoylamino)-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-(dodecanoylamino)-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-(dodecanoylamino)-3-methylbutanoic acid is CCCCCCCCCCCC(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-(dodecanoylamino)-3-methylbutanoic acid?
The InChIKey is WQHXCNGQDLRDMP-INIZCTEOSA-N. The full InChI is InChI=1S/C17H33NO3/c1-4-5-6-7-8-9-10-11-12-13-15(19)18-16(14(2)3)17(20)21/h14,16H,4-13H2,1-3H3,(H,18,19)(H,20,21)/t16-/m0/s1.
What are the key properties of (2S)-2-(dodecanoylamino)-3-methylbutanoic acid?
(2S)-2-(dodecanoylamino)-3-methylbutanoic acid has a molecular weight of 299.45 g/mol, XLogP of 4.13, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(dodecanoylamino)-3-methylbutanoic acid is sourced from PubChem (CID 26658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).