(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoate

C8H14NO4- — CID 27282404

IUPAC(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoate
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)/p-1/t5-/m1/s1
InChIKeyNWPRXAIYBULIEI-RXMQYKEDSA-M
MW188.20 g/mol
LogP-0.49
Rot. Bonds2

About (2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoate

(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoate (PubChem CID 27282404) has the molecular formula C8H14NO4- and a molecular weight of 188.20 g/mol. Its IUPAC name is (2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoate.

Molecular Properties

Compound Name(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoate
PubChem CID27282404
Molecular FormulaC8H14NO4-
Molecular Weight188.20 g/mol
Exact Mass188.09
IUPAC Name(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoate
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)/p-1/t5-/m1/s1
InChIKeyNWPRXAIYBULIEI-RXMQYKEDSA-M
XLogP-0.49
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.20
LogP ≤ 5-0.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(methoxycarbonylamino)-3,3-dimethylbutanoic acid
CID 10330133
methyl N-[(3R)-2,2-dimethyl-4-oxopentan-3-yl]carbamate
CID 58257381
methyl N-[(2R)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 88576811
hydrazine;(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoic acid
CID 86656444
tert-butyl N-(2,2-dimethyl-4-oxopentan-3-yl)carbamate;ethane
CID 145466117
tert-butyl N-[(2R)-1-fluoro-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 86760074
methyl N-[3-fluoro-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamate
CID 123904437
tert-butyl N-(2,4,4-trimethylpent-1-en-3-yl)carbamate
CID 123936360
methyl N-(1-hydroxy-3,3-dimethylbutan-2-yl)carbamate
CID 123513479
potassium 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 23672899
methyl N-(3-methylbutan-2-yl)carbamate
CID 3614647
(2S)-2-methoxycarbonyl-3,3-dimethylbutanoate
CID 71347352

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoate?
The IUPAC name of (2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoate (CID 27282404) is (2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoate.
What is the SMILES notation for (2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoate?
The canonical SMILES for (2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoate is COC(=O)N[C@H](C(=O)[O-])C(C)(C)C.
What is the InChIKey of (2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoate?
The InChIKey is NWPRXAIYBULIEI-RXMQYKEDSA-M. 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)/p-1/t5-/m1/s1.
What are the key properties of (2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoate?
(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoate has a molecular weight of 188.20 g/mol, XLogP of -0.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoate is sourced from PubChem (CID 27282404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).