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

C7H13NO4 — CID 10942966

IUPAC(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid
SMILESCOC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C7H13NO4/c1-4(2)5(6(9)10)8-7(11)12-3/h4-5H,1-3H3,(H,8,11)(H,9,10)/t5-/m0/s1
InChIKeyCEFVHPDFGLDQKU-YFKPBYRVSA-N
MW175.18 g/mol
LogP0.45
Rot. Bonds3

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

(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid (PubChem CID 10942966) has the molecular formula C7H13NO4 and a molecular weight of 175.18 g/mol. Its IUPAC name is (2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid
PubChem CID10942966
Molecular FormulaC7H13NO4
Molecular Weight175.18 g/mol
Exact Mass175.08
IUPAC Name(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid
SMILESCOC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C7H13NO4/c1-4(2)5(6(9)10)8-7(11)12-3/h4-5H,1-3H3,(H,8,11)(H,9,10)/t5-/m0/s1
InChIKeyCEFVHPDFGLDQKU-YFKPBYRVSA-N
XLogP0.45
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.18
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid?
The IUPAC name of (2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid (CID 10942966) is (2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid is COC(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid?
The InChIKey is CEFVHPDFGLDQKU-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H13NO4/c1-4(2)5(6(9)10)8-7(11)12-3/h4-5H,1-3H3,(H,8,11)(H,9,10)/t5-/m0/s1.
What are the key properties of (2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid?
(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid has a molecular weight of 175.18 g/mol, XLogP of 0.45, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid is sourced from PubChem (CID 10942966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).