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

C12H21NO4 — CID 45379928

IUPAC(2S)-3,3-dimethyl-2-(pent-4-enoxycarbonylamino)butanoic acid
SMILESC=CCCCOC(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C12H21NO4/c1-5-6-7-8-17-11(16)13-9(10(14)15)12(2,3)4/h5,9H,1,6-8H2,2-4H3,(H,13,16)(H,14,15)/t9-/m1/s1
InChIKeyMXICLFKREPKTHJ-SECBINFHSA-N
MW243.30 g/mol
LogP2.18
Rot. Bonds6

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

(2S)-3,3-dimethyl-2-(pent-4-enoxycarbonylamino)butanoic acid (PubChem CID 45379928) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-(pent-4-enoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-2-(pent-4-enoxycarbonylamino)butanoic acid
PubChem CID45379928
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name(2S)-3,3-dimethyl-2-(pent-4-enoxycarbonylamino)butanoic acid
SMILESC=CCCCOC(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C12H21NO4/c1-5-6-7-8-17-11(16)13-9(10(14)15)12(2,3)4/h5,9H,1,6-8H2,2-4H3,(H,13,16)(H,14,15)/t9-/m1/s1
InChIKeyMXICLFKREPKTHJ-SECBINFHSA-N
XLogP2.18
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(pent-4-enoxycarbonylamino)butanoic acid?
The IUPAC name of (2S)-3,3-dimethyl-2-(pent-4-enoxycarbonylamino)butanoic acid (CID 45379928) is (2S)-3,3-dimethyl-2-(pent-4-enoxycarbonylamino)butanoic acid.
What is the SMILES notation for (2S)-3,3-dimethyl-2-(pent-4-enoxycarbonylamino)butanoic acid?
The canonical SMILES for (2S)-3,3-dimethyl-2-(pent-4-enoxycarbonylamino)butanoic acid is C=CCCCOC(=O)N[C@H](C(=O)O)C(C)(C)C.
What is the InChIKey of (2S)-3,3-dimethyl-2-(pent-4-enoxycarbonylamino)butanoic acid?
The InChIKey is MXICLFKREPKTHJ-SECBINFHSA-N. The full InChI is InChI=1S/C12H21NO4/c1-5-6-7-8-17-11(16)13-9(10(14)15)12(2,3)4/h5,9H,1,6-8H2,2-4H3,(H,13,16)(H,14,15)/t9-/m1/s1.
What are the key properties of (2S)-3,3-dimethyl-2-(pent-4-enoxycarbonylamino)butanoic acid?
(2S)-3,3-dimethyl-2-(pent-4-enoxycarbonylamino)butanoic acid has a molecular weight of 243.30 g/mol, XLogP of 2.18, 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-(pent-4-enoxycarbonylamino)butanoic acid is sourced from PubChem (CID 45379928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).