(2S)-3-methyl-2-(pent-4-enoxycarbonylamino)butanoic acid

C11H19NO4 — CID 45378509

IUPAC(2S)-3-methyl-2-(pent-4-enoxycarbonylamino)butanoic acid
SMILESC=CCCCOC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C11H19NO4/c1-4-5-6-7-16-11(15)12-9(8(2)3)10(13)14/h4,8-9H,1,5-7H2,2-3H3,(H,12,15)(H,13,14)/t9-/m0/s1
InChIKeyUPXUCJLPEADSHQ-VIFPVBQESA-N
MW229.28 g/mol
LogP1.79
Rot. Bonds7

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

(2S)-3-methyl-2-(pent-4-enoxycarbonylamino)butanoic acid (PubChem CID 45378509) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is (2S)-3-methyl-2-(pent-4-enoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-(pent-4-enoxycarbonylamino)butanoic acid
PubChem CID45378509
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Name(2S)-3-methyl-2-(pent-4-enoxycarbonylamino)butanoic acid
SMILESC=CCCCOC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C11H19NO4/c1-4-5-6-7-16-11(15)12-9(8(2)3)10(13)14/h4,8-9H,1,5-7H2,2-3H3,(H,12,15)(H,13,14)/t9-/m0/s1
InChIKeyUPXUCJLPEADSHQ-VIFPVBQESA-N
XLogP1.79
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.79
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-methyl-2-(pent-4-enoxycarbonylamino)butanoic acid?
The IUPAC name of (2S)-3-methyl-2-(pent-4-enoxycarbonylamino)butanoic acid (CID 45378509) is (2S)-3-methyl-2-(pent-4-enoxycarbonylamino)butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-(pent-4-enoxycarbonylamino)butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-(pent-4-enoxycarbonylamino)butanoic acid is C=CCCCOC(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-3-methyl-2-(pent-4-enoxycarbonylamino)butanoic acid?
The InChIKey is UPXUCJLPEADSHQ-VIFPVBQESA-N. The full InChI is InChI=1S/C11H19NO4/c1-4-5-6-7-16-11(15)12-9(8(2)3)10(13)14/h4,8-9H,1,5-7H2,2-3H3,(H,12,15)(H,13,14)/t9-/m0/s1.
What are the key properties of (2S)-3-methyl-2-(pent-4-enoxycarbonylamino)butanoic acid?
(2S)-3-methyl-2-(pent-4-enoxycarbonylamino)butanoic acid has a molecular weight of 229.28 g/mol, XLogP of 1.79, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-(pent-4-enoxycarbonylamino)butanoic acid is sourced from PubChem (CID 45378509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).