(2S)-2-amino-3-methoxy-3-methylbutanoic acid;(2S)-3-methoxy-2-(methoxycarbonylamino)-3-methylbutanoic acid

C14H28N2O8 — CID 87134491

IUPAC(2S)-2-amino-3-methoxy-3-methylbutanoic acid;(2S)-3-methoxy-2-(methoxycarbonylamino)-3-methylbutanoic acid
SMILESCOC(=O)N[C@H](C(=O)O)C(C)(C)OC.COC(C)(C)[C@H](N)C(=O)O
InChIInChI=1S/C8H15NO5.C6H13NO3/c1-8(2,14-4)5(6(10)11)9-7(12)13-3;1-6(2,10-3)4(7)5(8)9/h5H,1-4H3,(H,9,12)(H,10,11);4H,7H2,1-3H3,(H,8,9)/t5-;4-/m11/s1
InChIKeyKHHSJVDRVCWZKX-ZYTCOCFOSA-N
MW352.38 g/mol
LogP0.04
Rot. Bonds7

About (2S)-2-amino-3-methoxy-3-methylbutanoic acid;(2S)-3-methoxy-2-(methoxycarbonylamino)-3-methylbutanoic acid

(2S)-2-amino-3-methoxy-3-methylbutanoic acid;(2S)-3-methoxy-2-(methoxycarbonylamino)-3-methylbutanoic acid (PubChem CID 87134491) has the molecular formula C14H28N2O8 and a molecular weight of 352.38 g/mol. Its IUPAC name is (2S)-2-amino-3-methoxy-3-methylbutanoic acid;(2S)-3-methoxy-2-(methoxycarbonylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-methoxy-3-methylbutanoic acid;(2S)-3-methoxy-2-(methoxycarbonylamino)-3-methylbutanoic acid
PubChem CID87134491
Molecular FormulaC14H28N2O8
Molecular Weight352.38 g/mol
Exact Mass352.18
IUPAC Name(2S)-2-amino-3-methoxy-3-methylbutanoic acid;(2S)-3-methoxy-2-(methoxycarbonylamino)-3-methylbutanoic acid
SMILESCOC(=O)N[C@H](C(=O)O)C(C)(C)OC.COC(C)(C)[C@H](N)C(=O)O
InChIInChI=1S/C8H15NO5.C6H13NO3/c1-8(2,14-4)5(6(10)11)9-7(12)13-3;1-6(2,10-3)4(7)5(8)9/h5H,1-4H3,(H,9,12)(H,10,11);4H,7H2,1-3H3,(H,8,9)/t5-;4-/m11/s1
InChIKeyKHHSJVDRVCWZKX-ZYTCOCFOSA-N
XLogP0.04
TPSA157.41 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 50.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

3-methoxy-2-(methoxycarbonylamino)-3-methylbutanoic acid;3-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 86762796
hydrazine;(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoic acid
CID 86656444
2-(methoxycarbonylamino)-3,3-dimethylbutanoic acid
CID 10330133
[3-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl] 3-methoxy-2-(methoxycarbonylamino)-3-methylbutanoate
CID 90435595
2-amino-2-(methoxycarbonylamino)acetic acid
CID 129058062
methyl N-[(2R)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 88576811
methyl N-[(3R)-2,2-dimethyl-4-oxopentan-3-yl]carbamate
CID 58257381
(2R)-2-amino-3-methyl-3-methylsulfanylbutanoic acid;2-hydroxy-3-methyl-3-methylsulfanylbutanoic acid;(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylbutanoic acid
CID 159021654
(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoate
CID 27282404
2-tert-butyl-4-methoxy-3-(methoxycarbonylamino)-4-oxobutanoic acid
CID 174388659
(2S)-2-amino-3,3-dihydroxybutanoic acid
CID 144692818
methyl N-[3-fluoro-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamate
CID 123904437

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methoxy-3-methylbutanoic acid;(2S)-3-methoxy-2-(methoxycarbonylamino)-3-methylbutanoic acid?
The IUPAC name of (2S)-2-amino-3-methoxy-3-methylbutanoic acid;(2S)-3-methoxy-2-(methoxycarbonylamino)-3-methylbutanoic acid (CID 87134491) is (2S)-2-amino-3-methoxy-3-methylbutanoic acid;(2S)-3-methoxy-2-(methoxycarbonylamino)-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-amino-3-methoxy-3-methylbutanoic acid;(2S)-3-methoxy-2-(methoxycarbonylamino)-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-amino-3-methoxy-3-methylbutanoic acid;(2S)-3-methoxy-2-(methoxycarbonylamino)-3-methylbutanoic acid is COC(=O)N[C@H](C(=O)O)C(C)(C)OC.COC(C)(C)[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-methoxy-3-methylbutanoic acid;(2S)-3-methoxy-2-(methoxycarbonylamino)-3-methylbutanoic acid?
The InChIKey is KHHSJVDRVCWZKX-ZYTCOCFOSA-N. The full InChI is InChI=1S/C8H15NO5.C6H13NO3/c1-8(2,14-4)5(6(10)11)9-7(12)13-3;1-6(2,10-3)4(7)5(8)9/h5H,1-4H3,(H,9,12)(H,10,11);4H,7H2,1-3H3,(H,8,9)/t5-;4-/m11/s1.
What are the key properties of (2S)-2-amino-3-methoxy-3-methylbutanoic acid;(2S)-3-methoxy-2-(methoxycarbonylamino)-3-methylbutanoic acid?
(2S)-2-amino-3-methoxy-3-methylbutanoic acid;(2S)-3-methoxy-2-(methoxycarbonylamino)-3-methylbutanoic acid has a molecular weight of 352.38 g/mol, XLogP of 0.04, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methoxy-3-methylbutanoic acid;(2S)-3-methoxy-2-(methoxycarbonylamino)-3-methylbutanoic acid is sourced from PubChem (CID 87134491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).