(2S)-3,3-dimethyl-2-(2-methylpent-4-enoxycarbonylamino)butanoic acid

C13H23NO4 — CID 59584944

IUPAC(2S)-3,3-dimethyl-2-(2-methylpent-4-enoxycarbonylamino)butanoic acid
SMILESC=CCC(C)COC(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C13H23NO4/c1-6-7-9(2)8-18-12(17)14-10(11(15)16)13(3,4)5/h6,9-10H,1,7-8H2,2-5H3,(H,14,17)(H,15,16)/t9?,10-/m1/s1
InChIKeyLTLDIZRRHVIROV-QVDQXJPCSA-N
MW257.33 g/mol
LogP2.42
Rot. Bonds6

About (2S)-3,3-dimethyl-2-(2-methylpent-4-enoxycarbonylamino)butanoic acid

(2S)-3,3-dimethyl-2-(2-methylpent-4-enoxycarbonylamino)butanoic acid (PubChem CID 59584944) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-(2-methylpent-4-enoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-2-(2-methylpent-4-enoxycarbonylamino)butanoic acid
PubChem CID59584944
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name(2S)-3,3-dimethyl-2-(2-methylpent-4-enoxycarbonylamino)butanoic acid
SMILESC=CCC(C)COC(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C13H23NO4/c1-6-7-9(2)8-18-12(17)14-10(11(15)16)13(3,4)5/h6,9-10H,1,7-8H2,2-5H3,(H,14,17)(H,15,16)/t9?,10-/m1/s1
InChIKeyLTLDIZRRHVIROV-QVDQXJPCSA-N
XLogP2.42
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-2-(2-methylpent-4-enoxycarbonylamino)butanoic acid?
The IUPAC name of (2S)-3,3-dimethyl-2-(2-methylpent-4-enoxycarbonylamino)butanoic acid (CID 59584944) is (2S)-3,3-dimethyl-2-(2-methylpent-4-enoxycarbonylamino)butanoic acid.
What is the SMILES notation for (2S)-3,3-dimethyl-2-(2-methylpent-4-enoxycarbonylamino)butanoic acid?
The canonical SMILES for (2S)-3,3-dimethyl-2-(2-methylpent-4-enoxycarbonylamino)butanoic acid is C=CCC(C)COC(=O)N[C@H](C(=O)O)C(C)(C)C.
What is the InChIKey of (2S)-3,3-dimethyl-2-(2-methylpent-4-enoxycarbonylamino)butanoic acid?
The InChIKey is LTLDIZRRHVIROV-QVDQXJPCSA-N. The full InChI is InChI=1S/C13H23NO4/c1-6-7-9(2)8-18-12(17)14-10(11(15)16)13(3,4)5/h6,9-10H,1,7-8H2,2-5H3,(H,14,17)(H,15,16)/t9?,10-/m1/s1.
What are the key properties of (2S)-3,3-dimethyl-2-(2-methylpent-4-enoxycarbonylamino)butanoic acid?
(2S)-3,3-dimethyl-2-(2-methylpent-4-enoxycarbonylamino)butanoic acid has a molecular weight of 257.33 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-2-(2-methylpent-4-enoxycarbonylamino)butanoic acid is sourced from PubChem (CID 59584944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).