(2S)-2-(ethenoxycarbonylamino)-3-methylbutanoic acid

C8H13NO4 — CID 131878927

IUPAC(2S)-2-(ethenoxycarbonylamino)-3-methylbutanoic acid
SMILESC=COC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C8H13NO4/c1-4-13-8(12)9-6(5(2)3)7(10)11/h4-6H,1H2,2-3H3,(H,9,12)(H,10,11)/t6-/m0/s1
InChIKeyPBSAZOQZAFOMRB-LURJTMIESA-N
MW187.19 g/mol
LogP0.97
Rot. Bonds4

About (2S)-2-(ethenoxycarbonylamino)-3-methylbutanoic acid

(2S)-2-(ethenoxycarbonylamino)-3-methylbutanoic acid (PubChem CID 131878927) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is (2S)-2-(ethenoxycarbonylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(ethenoxycarbonylamino)-3-methylbutanoic acid
PubChem CID131878927
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Name(2S)-2-(ethenoxycarbonylamino)-3-methylbutanoic acid
SMILESC=COC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C8H13NO4/c1-4-13-8(12)9-6(5(2)3)7(10)11/h4-6H,1H2,2-3H3,(H,9,12)(H,10,11)/t6-/m0/s1
InChIKeyPBSAZOQZAFOMRB-LURJTMIESA-N
XLogP0.97
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(ethenoxycarbonylamino)-3-methylbutanoic acid?
The IUPAC name of (2S)-2-(ethenoxycarbonylamino)-3-methylbutanoic acid (CID 131878927) is (2S)-2-(ethenoxycarbonylamino)-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-(ethenoxycarbonylamino)-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-(ethenoxycarbonylamino)-3-methylbutanoic acid is C=COC(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-(ethenoxycarbonylamino)-3-methylbutanoic acid?
The InChIKey is PBSAZOQZAFOMRB-LURJTMIESA-N. The full InChI is InChI=1S/C8H13NO4/c1-4-13-8(12)9-6(5(2)3)7(10)11/h4-6H,1H2,2-3H3,(H,9,12)(H,10,11)/t6-/m0/s1.
What are the key properties of (2S)-2-(ethenoxycarbonylamino)-3-methylbutanoic acid?
(2S)-2-(ethenoxycarbonylamino)-3-methylbutanoic acid has a molecular weight of 187.19 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(ethenoxycarbonylamino)-3-methylbutanoic acid is sourced from PubChem (CID 131878927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).