methyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate

C12H23NO4 — CID 15655826

IUPACmethyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
SMILESCOC(=O)[C@H](C(C)C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO4/c1-8(2)9(10(14)16-7)13(6)11(15)17-12(3,4)5/h8-9H,1-7H3/t9-/m0/s1
InChIKeyJHELVJNRWQYMIA-VIFPVBQESA-N
MW245.32 g/mol
LogP2.05
Rot. Bonds3

About methyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate

methyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate (PubChem CID 15655826) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
PubChem CID15655826
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Namemethyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
SMILESCOC(=O)[C@H](C(C)C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO4/c1-8(2)9(10(14)16-7)13(6)11(15)17-12(3,4)5/h8-9H,1-7H3/t9-/m0/s1
InChIKeyJHELVJNRWQYMIA-VIFPVBQESA-N
XLogP2.05
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Boc-N-methyl-L-valine
CID 7010608
(2S)-2-(((1,1-Dimethylethoxy)carbonyl)methylamino)butanoic acid
CID 15689337
tert-Butyl (4S)-4-isopropyl-2,5-dioxo-1,3-oxazolidin-3-carboxylate
CID 11064599
(2R)-2-(((tert-butoxy)carbonyl)(methyl)amino)butanoic acid
CID 58615437
Boc-N-Me-Dl-Val-Oh
CID 4003029
Methyl 2-[acetyl(methyl)amino]-3-methylbutanoate
CID 11019600
N-(tert-Butoxycarbonyl)-L-valine methyl ester
CID 11031717
Ethyl 2-[acetyl(methyl)amino]-3-methylbutanoate
CID 15446107
(4S)-N-tert-Butyloxycarbonyl4-isopropyl-1,3-oxazolidin-5-one
CID 10998777
(R)-methyl 2-(tert-butoxycarbonylamino)-3-methylbutanoate
CID 11264737
ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoate
CID 11403921
N-((1,1-Dimethylethoxy)carbonyl)-N-(methoxymethyl)-L-isoleucine ethyl ester
CID 12164868

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate (CID 15655826) is methyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate is COC(=O)[C@H](C(C)C)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate?
The InChIKey is JHELVJNRWQYMIA-VIFPVBQESA-N. The full InChI is InChI=1S/C12H23NO4/c1-8(2)9(10(14)16-7)13(6)11(15)17-12(3,4)5/h8-9H,1-7H3/t9-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate?
methyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate has a molecular weight of 245.32 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate is sourced from PubChem (CID 15655826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).