(2S)-3,3-dimethyl-2-(3-methylbut-2-enoylamino)butanoic acid

C11H19NO3 — CID 61143379

IUPAC(2S)-3,3-dimethyl-2-(3-methylbut-2-enoylamino)butanoic acid
SMILESCC(C)=CC(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C11H19NO3/c1-7(2)6-8(13)12-9(10(14)15)11(3,4)5/h6,9H,1-5H3,(H,12,13)(H,14,15)/t9-/m1/s1
InChIKeyJDYZSELIRGFJNI-SECBINFHSA-N
MW213.28 g/mol
LogP1.57
Rot. Bonds3

About (2S)-3,3-dimethyl-2-(3-methylbut-2-enoylamino)butanoic acid

(2S)-3,3-dimethyl-2-(3-methylbut-2-enoylamino)butanoic acid (PubChem CID 61143379) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-(3-methylbut-2-enoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-2-(3-methylbut-2-enoylamino)butanoic acid
PubChem CID61143379
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name(2S)-3,3-dimethyl-2-(3-methylbut-2-enoylamino)butanoic acid
SMILESCC(C)=CC(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C11H19NO3/c1-7(2)6-8(13)12-9(10(14)15)11(3,4)5/h6,9H,1-5H3,(H,12,13)(H,14,15)/t9-/m1/s1
InChIKeyJDYZSELIRGFJNI-SECBINFHSA-N
XLogP1.57
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-2-(3-methylbut-2-enoylamino)butanoic acid?
The IUPAC name of (2S)-3,3-dimethyl-2-(3-methylbut-2-enoylamino)butanoic acid (CID 61143379) is (2S)-3,3-dimethyl-2-(3-methylbut-2-enoylamino)butanoic acid.
What is the SMILES notation for (2S)-3,3-dimethyl-2-(3-methylbut-2-enoylamino)butanoic acid?
The canonical SMILES for (2S)-3,3-dimethyl-2-(3-methylbut-2-enoylamino)butanoic acid is CC(C)=CC(=O)N[C@H](C(=O)O)C(C)(C)C.
What is the InChIKey of (2S)-3,3-dimethyl-2-(3-methylbut-2-enoylamino)butanoic acid?
The InChIKey is JDYZSELIRGFJNI-SECBINFHSA-N. The full InChI is InChI=1S/C11H19NO3/c1-7(2)6-8(13)12-9(10(14)15)11(3,4)5/h6,9H,1-5H3,(H,12,13)(H,14,15)/t9-/m1/s1.
What are the key properties of (2S)-3,3-dimethyl-2-(3-methylbut-2-enoylamino)butanoic acid?
(2S)-3,3-dimethyl-2-(3-methylbut-2-enoylamino)butanoic acid has a molecular weight of 213.28 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-2-(3-methylbut-2-enoylamino)butanoic acid is sourced from PubChem (CID 61143379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).