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

C10H19NO4 — CID 51340352

IUPAC(2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoic acid
SMILESCC[C@@H](CNC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C10H19NO4/c1-5-7(8(12)13)6-11-9(14)15-10(2,3)4/h7H,5-6H2,1-4H3,(H,11,14)(H,12,13)/t7-/m0/s1
InChIKeyNEIGWFMADWPGEL-ZETCQYMHSA-N
MW217.26 g/mol
LogP1.62
Rot. Bonds4

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

(2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoic acid (PubChem CID 51340352) has the molecular formula C10H19NO4 and a molecular weight of 217.26 g/mol. Its IUPAC name is (2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoic acid
PubChem CID51340352
Molecular FormulaC10H19NO4
Molecular Weight217.26 g/mol
Exact Mass217.13
IUPAC Name(2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoic acid
SMILESCC[C@@H](CNC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C10H19NO4/c1-5-7(8(12)13)6-11-9(14)15-10(2,3)4/h7H,5-6H2,1-4H3,(H,11,14)(H,12,13)/t7-/m0/s1
InChIKeyNEIGWFMADWPGEL-ZETCQYMHSA-N
XLogP1.62
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoic acid?
The IUPAC name of (2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoic acid (CID 51340352) is (2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoic acid.
What is the SMILES notation for (2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoic acid?
The canonical SMILES for (2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoic acid is CC[C@@H](CNC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoic acid?
The InChIKey is NEIGWFMADWPGEL-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H19NO4/c1-5-7(8(12)13)6-11-9(14)15-10(2,3)4/h7H,5-6H2,1-4H3,(H,11,14)(H,12,13)/t7-/m0/s1.
What are the key properties of (2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoic acid?
(2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoic acid has a molecular weight of 217.26 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoic acid is sourced from PubChem (CID 51340352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).