(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C10H19NO4 — CID 122505376

IUPAC(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(NC(=O)OC(C)(C)C)[C@H](C)C(=O)O
InChIInChI=1S/C10H19NO4/c1-6(8(12)13)7(2)11-9(14)15-10(3,4)5/h6-7H,1-5H3,(H,11,14)(H,12,13)/t6-,7?/m0/s1
InChIKeyVZHAMECIWIQGRU-PKPIPKONSA-N
MW217.26 g/mol
LogP1.62
Rot. Bonds3

About (2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 122505376) has the molecular formula C10H19NO4 and a molecular weight of 217.26 g/mol. Its IUPAC name is (2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID122505376
Molecular FormulaC10H19NO4
Molecular Weight217.26 g/mol
Exact Mass217.13
IUPAC Name(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(NC(=O)OC(C)(C)C)[C@H](C)C(=O)O
InChIInChI=1S/C10H19NO4/c1-6(8(12)13)7(2)11-9(14)15-10(3,4)5/h6-7H,1-5H3,(H,11,14)(H,12,13)/t6-,7?/m0/s1
InChIKeyVZHAMECIWIQGRU-PKPIPKONSA-N
XLogP1.62
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.26
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 87381369
2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 71435357
tert-butyl N-[(2S,3S)-4-amino-3-methyl-4-oxobutan-2-yl]carbamate
CID 130935417
tert-butyl N-[(2R)-3-methylbutan-2-yl]carbamate
CID 11014358
(2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 89219629
2-[(2-methylpropan-2-yl)oxycarbonyl(15N)amino]propanoic acid
CID 168742763
(2R)-4-methyl-2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pentanoic acid
CID 129251365
tert-butyl N-(5-bromo-3-methyl-4-oxopentan-2-yl)carbamate
CID 104701941
tert-butyl N-[(2R,3S)-3,4-dimethylpentan-2-yl]carbamate
CID 174039144
lithium 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 162520562
tert-butyl N-[(2S,3S,6R,7S)-3,6-dihydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]octan-2-yl]carbamate
CID 11079337
(2S)-4-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 86699111

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of (2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 122505376) is (2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for (2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for (2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is CC(NC(=O)OC(C)(C)C)[C@H](C)C(=O)O.
What is the InChIKey of (2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is VZHAMECIWIQGRU-PKPIPKONSA-N. The full InChI is InChI=1S/C10H19NO4/c1-6(8(12)13)7(2)11-9(14)15-10(3,4)5/h6-7H,1-5H3,(H,11,14)(H,12,13)/t6-,7?/m0/s1.
What are the key properties of (2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 217.26 g/mol, XLogP of 1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 122505376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).