2-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-hydroxy-2-methylpropanoic acid

C12H23NO5 — CID 89355472

IUPAC2-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-hydroxy-2-methylpropanoic acid
SMILESCCN(CC(C)(CO)C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO5/c1-6-13(10(17)18-11(2,3)4)7-12(5,8-14)9(15)16/h14H,6-8H2,1-5H3,(H,15,16)
InChIKeyHYOFAFPWCQISIP-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.33
Rot. Bonds5

About 2-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-hydroxy-2-methylpropanoic acid

2-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-hydroxy-2-methylpropanoic acid (PubChem CID 89355472) has the molecular formula C12H23NO5 and a molecular weight of 261.32 g/mol. Its IUPAC name is 2-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-hydroxy-2-methylpropanoic acid
PubChem CID89355472
Molecular FormulaC12H23NO5
Molecular Weight261.32 g/mol
Exact Mass261.16
IUPAC Name2-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-hydroxy-2-methylpropanoic acid
SMILESCCN(CC(C)(CO)C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO5/c1-6-13(10(17)18-11(2,3)4)7-12(5,8-14)9(15)16/h14H,6-8H2,1-5H3,(H,15,16)
InChIKeyHYOFAFPWCQISIP-UHFFFAOYSA-N
XLogP1.33
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-hydroxy-2-methylpropanoic acid?
The IUPAC name of 2-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-hydroxy-2-methylpropanoic acid (CID 89355472) is 2-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 2-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 2-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-hydroxy-2-methylpropanoic acid is CCN(CC(C)(CO)C(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of 2-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-hydroxy-2-methylpropanoic acid?
The InChIKey is HYOFAFPWCQISIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO5/c1-6-13(10(17)18-11(2,3)4)7-12(5,8-14)9(15)16/h14H,6-8H2,1-5H3,(H,15,16).
What are the key properties of 2-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-hydroxy-2-methylpropanoic acid?
2-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 261.32 g/mol, XLogP of 1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 89355472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).