(2S)-3-methyl-2-(2-methylundecanoylamino)butanoic acid

C17H33NO3 — CID 89211028

IUPAC(2S)-3-methyl-2-(2-methylundecanoylamino)butanoic acid
SMILESCCCCCCCCCC(C)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C17H33NO3/c1-5-6-7-8-9-10-11-12-14(4)16(19)18-15(13(2)3)17(20)21/h13-15H,5-12H2,1-4H3,(H,18,19)(H,20,21)/t14?,15-/m0/s1
InChIKeyLLAYMNIKOUCIEN-LOACHALJSA-N
MW299.45 g/mol
LogP3.99
Rot. Bonds12

About (2S)-3-methyl-2-(2-methylundecanoylamino)butanoic acid

(2S)-3-methyl-2-(2-methylundecanoylamino)butanoic acid (PubChem CID 89211028) has the molecular formula C17H33NO3 and a molecular weight of 299.45 g/mol. Its IUPAC name is (2S)-3-methyl-2-(2-methylundecanoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-(2-methylundecanoylamino)butanoic acid
PubChem CID89211028
Molecular FormulaC17H33NO3
Molecular Weight299.45 g/mol
Exact Mass299.25
IUPAC Name(2S)-3-methyl-2-(2-methylundecanoylamino)butanoic acid
SMILESCCCCCCCCCC(C)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C17H33NO3/c1-5-6-7-8-9-10-11-12-14(4)16(19)18-15(13(2)3)17(20)21/h13-15H,5-12H2,1-4H3,(H,18,19)(H,20,21)/t14?,15-/m0/s1
InChIKeyLLAYMNIKOUCIEN-LOACHALJSA-N
XLogP3.99
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.45
LogP ≤ 53.99
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

2-(2-decyldodecanoylamino)-3-methylbutanoic acid
CID 175571360
3-methyl-2-(2-methylpentanoylamino)butanoic acid
CID 43209765
2-(2-methylundecanoylamino)propanoic acid
CID 89211024
(2S)-2-[[(2R,3S)-3-amino-2-hydroxyoctanoyl]amino]-3-methylbutanoic acid
CID 10588397
[carboxy-(2-methyltetradecanoylamino)methyl]-trimethylazanium
CID 19045049
2-(2-methylbutanoylamino)heptanoic acid
CID 115910245
(2S)-2-(2-aminohexanoylamino)-3-methylbutanoic acid
CID 61173844
(2S)-3-methyl-2-(tetracosanoylamino)butanoic acid
CID 171117118
(2R)-3-methyl-2-(nonanoylamino)butanoic acid
CID 79010632
2-(hexadecanoylamino)-3-methylbutanoic acid
CID 3687398
heptane;2-methylheptadecanoic acid
CID 175511035
(2S)-2-(2-methylheptanoylamino)pentanedioic acid
CID 90258188

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-(2-methylundecanoylamino)butanoic acid?
The IUPAC name of (2S)-3-methyl-2-(2-methylundecanoylamino)butanoic acid (CID 89211028) is (2S)-3-methyl-2-(2-methylundecanoylamino)butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-(2-methylundecanoylamino)butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-(2-methylundecanoylamino)butanoic acid is CCCCCCCCCC(C)C(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-3-methyl-2-(2-methylundecanoylamino)butanoic acid?
The InChIKey is LLAYMNIKOUCIEN-LOACHALJSA-N. The full InChI is InChI=1S/C17H33NO3/c1-5-6-7-8-9-10-11-12-14(4)16(19)18-15(13(2)3)17(20)21/h13-15H,5-12H2,1-4H3,(H,18,19)(H,20,21)/t14?,15-/m0/s1.
What are the key properties of (2S)-3-methyl-2-(2-methylundecanoylamino)butanoic acid?
(2S)-3-methyl-2-(2-methylundecanoylamino)butanoic acid has a molecular weight of 299.45 g/mol, XLogP of 3.99, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-(2-methylundecanoylamino)butanoic acid is sourced from PubChem (CID 89211028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).