methyl (2S)-2-formamido-3,3-dimethylbutanoate

C8H15NO3 — CID 89249938

IUPACmethyl (2S)-2-formamido-3,3-dimethylbutanoate
SMILESCOC(=O)[C@@H](NC=O)C(C)(C)C
InChIInChI=1S/C8H15NO3/c1-8(2,3)6(9-5-10)7(11)12-4/h5-6H,1-4H3,(H,9,10)/t6-/m1/s1
InChIKeyQVARGCWPCBWSDX-ZCFIWIBFSA-N
MW173.21 g/mol
LogP0.32
Rot. Bonds3

About methyl (2S)-2-formamido-3,3-dimethylbutanoate

methyl (2S)-2-formamido-3,3-dimethylbutanoate (PubChem CID 89249938) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is methyl (2S)-2-formamido-3,3-dimethylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-formamido-3,3-dimethylbutanoate
PubChem CID89249938
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Namemethyl (2S)-2-formamido-3,3-dimethylbutanoate
SMILESCOC(=O)[C@@H](NC=O)C(C)(C)C
InChIInChI=1S/C8H15NO3/c1-8(2,3)6(9-5-10)7(11)12-4/h5-6H,1-4H3,(H,9,10)/t6-/m1/s1
InChIKeyQVARGCWPCBWSDX-ZCFIWIBFSA-N
XLogP0.32
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-2-formamido-3,3-dimethylbutanoate;ethane
CID 143783019
ethane;methyl 3,3-dimethyl-2-(methylamino)butanoate
CID 144704332
methyl (2R)-2-formamidopropanoate
CID 11651157
methyl (2S)-2-hydroxy-3,3-dimethylbutanoate
CID 10953657
methyl 2-formamido-3-hydroxypropanoate
CID 20784540
methyl 2,3,3-trimethyl-4-oxobutanoate
CID 13268643
methyl (2S)-2-(2-bromoprop-2-enylamino)-3,3-dimethylbutanoate
CID 84591628
methyl 2-dimethoxyphosphoryl-2-formamidoacetate
CID 14840773
ethoxy-[[(2R)-1-methoxy-3,3-dimethyl-1-oxobutan-2-yl]amino]-oxophosphanium
CID 138482171
methyl (2S,3S)-4-chloro-4,4-difluoro-2-formamido-3-hydroxy-3-phenylbutanoate
CID 2303356
methyl 4-chloro-4,4-difluoro-2-formamido-3-hydroxy-3-phenylbutanoate
CID 4050631
methyl (2R,3R)-4,4,4-trifluoro-2-formamido-3-hydroxy-3-(4-methoxyphenyl)butanoate
CID 736704

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-formamido-3,3-dimethylbutanoate?
The IUPAC name of methyl (2S)-2-formamido-3,3-dimethylbutanoate (CID 89249938) is methyl (2S)-2-formamido-3,3-dimethylbutanoate.
What is the SMILES notation for methyl (2S)-2-formamido-3,3-dimethylbutanoate?
The canonical SMILES for methyl (2S)-2-formamido-3,3-dimethylbutanoate is COC(=O)[C@@H](NC=O)C(C)(C)C.
What is the InChIKey of methyl (2S)-2-formamido-3,3-dimethylbutanoate?
The InChIKey is QVARGCWPCBWSDX-ZCFIWIBFSA-N. The full InChI is InChI=1S/C8H15NO3/c1-8(2,3)6(9-5-10)7(11)12-4/h5-6H,1-4H3,(H,9,10)/t6-/m1/s1.
What are the key properties of methyl (2S)-2-formamido-3,3-dimethylbutanoate?
methyl (2S)-2-formamido-3,3-dimethylbutanoate has a molecular weight of 173.21 g/mol, XLogP of 0.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-formamido-3,3-dimethylbutanoate is sourced from PubChem (CID 89249938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).