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

C8H15NO4 — CID 13221302

IUPAC(2S)-2-(ethoxycarbonylamino)-3-methylbutanoic acid
SMILESCCOC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C8H15NO4/c1-4-13-8(12)9-6(5(2)3)7(10)11/h5-6H,4H2,1-3H3,(H,9,12)(H,10,11)/t6-/m0/s1
InChIKeyZAVWSNSSAROCIB-LURJTMIESA-N
MW189.21 g/mol
LogP0.84
Rot. Bonds4

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

(2S)-2-(ethoxycarbonylamino)-3-methylbutanoic acid (PubChem CID 13221302) has the molecular formula C8H15NO4 and a molecular weight of 189.21 g/mol. Its IUPAC name is (2S)-2-(ethoxycarbonylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(ethoxycarbonylamino)-3-methylbutanoic acid
PubChem CID13221302
Molecular FormulaC8H15NO4
Molecular Weight189.21 g/mol
Exact Mass189.10
IUPAC Name(2S)-2-(ethoxycarbonylamino)-3-methylbutanoic acid
SMILESCCOC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C8H15NO4/c1-4-13-8(12)9-6(5(2)3)7(10)11/h5-6H,4H2,1-3H3,(H,9,12)(H,10,11)/t6-/m0/s1
InChIKeyZAVWSNSSAROCIB-LURJTMIESA-N
XLogP0.84
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(ethoxycarbonylamino)-3-methylbutanoic acid?
The IUPAC name of (2S)-2-(ethoxycarbonylamino)-3-methylbutanoic acid (CID 13221302) is (2S)-2-(ethoxycarbonylamino)-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-(ethoxycarbonylamino)-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-(ethoxycarbonylamino)-3-methylbutanoic acid is CCOC(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-(ethoxycarbonylamino)-3-methylbutanoic acid?
The InChIKey is ZAVWSNSSAROCIB-LURJTMIESA-N. The full InChI is InChI=1S/C8H15NO4/c1-4-13-8(12)9-6(5(2)3)7(10)11/h5-6H,4H2,1-3H3,(H,9,12)(H,10,11)/t6-/m0/s1.
What are the key properties of (2S)-2-(ethoxycarbonylamino)-3-methylbutanoic acid?
(2S)-2-(ethoxycarbonylamino)-3-methylbutanoic acid has a molecular weight of 189.21 g/mol, XLogP of 0.84, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(ethoxycarbonylamino)-3-methylbutanoic acid is sourced from PubChem (CID 13221302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).