(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoic acid

C8H15NO4 — CID 11263950

IUPAC(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoic acid
SMILESCOC(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C8H15NO4/c1-8(2,3)5(6(10)11)9-7(12)13-4/h5H,1-4H3,(H,9,12)(H,10,11)/t5-/m1/s1
InChIKeyNWPRXAIYBULIEI-RXMQYKEDSA-N
MW189.21 g/mol
LogP0.84
Rot. Bonds2

About (2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoic acid

(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoic acid (PubChem CID 11263950) has the molecular formula C8H15NO4 and a molecular weight of 189.21 g/mol. Its IUPAC name is (2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoic acid
PubChem CID11263950
Molecular FormulaC8H15NO4
Molecular Weight189.21 g/mol
Exact Mass189.10
IUPAC Name(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoic acid
SMILESCOC(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C8H15NO4/c1-8(2,3)5(6(10)11)9-7(12)13-4/h5H,1-4H3,(H,9,12)(H,10,11)/t5-/m1/s1
InChIKeyNWPRXAIYBULIEI-RXMQYKEDSA-N
XLogP0.84
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
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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Related Compounds

(2S)-2-((methoxycarbonyl)amino)-3-methylbutanoic acid
CID 10942966
Boc-L-Valine
CID 83693
Boc-DL-valine
CID 270655
(2R)-2-(((tert-butoxy)carbonyl)amino)-3-methylbutanoic acid
CID 637605
(S)-2-((tert-Butoxycarbonyl)amino)-3,3-dimethylbutanoic acid
CID 2734668
(2R)-2-{[(tert-butoxy)carbonyl]amino}-3,3-dimethylbutanoic acid
CID 7005057
(2R)-2-acetamido-3,3-dimethylbutanoic acid
CID 11206053
(2S)-2-acetamido-3,3-dimethylbutanoic acid
CID 11469346
2-((Methoxycarbonyl)amino)-3-methylbutanoic acid
CID 13821101
(S)-2-Cyclopentyloxycarbonylamino-3,3-dimethyl-butyric acid
CID 23595129
L-Isoleucine, N-(methoxycarbonyl)-
CID 28378062
N-Carbethoxy-L-valine
CID 13221302

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoic acid (CID 11263950) is (2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoic acid is COC(=O)N[C@H](C(=O)O)C(C)(C)C.
What is the InChIKey of (2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoic acid?
The InChIKey is NWPRXAIYBULIEI-RXMQYKEDSA-N. The full InChI is InChI=1S/C8H15NO4/c1-8(2,3)5(6(10)11)9-7(12)13-4/h5H,1-4H3,(H,9,12)(H,10,11)/t5-/m1/s1.
What are the key properties of (2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoic acid?
(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoic acid has a molecular weight of 189.21 g/mol, XLogP of 0.84, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 11263950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).