6-hydroxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)hexanoic acid

C16H31NO5 — CID 106489184

IUPAC6-hydroxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)hexanoic acid
SMILESCC(C)CC(CCCCO)(CNC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C16H31NO5/c1-12(2)10-16(13(19)20,8-6-7-9-18)11-17-14(21)22-15(3,4)5/h12,18H,6-11H2,1-5H3,(H,17,21)(H,19,20)
InChIKeyZMSZVIUSZATXCL-UHFFFAOYSA-N
MW317.43 g/mol
LogP2.79
Rot. Bonds9

About 6-hydroxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)hexanoic acid

6-hydroxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)hexanoic acid (PubChem CID 106489184) has the molecular formula C16H31NO5 and a molecular weight of 317.43 g/mol. Its IUPAC name is 6-hydroxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)hexanoic acid.

Molecular Properties

Compound Name6-hydroxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)hexanoic acid
PubChem CID106489184
Molecular FormulaC16H31NO5
Molecular Weight317.43 g/mol
Exact Mass317.22
IUPAC Name6-hydroxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)hexanoic acid
SMILESCC(C)CC(CCCCO)(CNC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C16H31NO5/c1-12(2)10-16(13(19)20,8-6-7-9-18)11-17-14(21)22-15(3,4)5/h12,18H,6-11H2,1-5H3,(H,17,21)(H,19,20)
InChIKeyZMSZVIUSZATXCL-UHFFFAOYSA-N
XLogP2.79
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-hydroxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-propan-2-ylpentanoic acid
CID 106488766
4-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)heptanoic acid
CID 106489172
tert-butyl N-[2-(hydroxymethyl)-2-(2-methylpropyl)heptyl]carbamate
CID 106507949
3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)hexanoic acid
CID 107896046
2-(cyclopropylmethyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]octanoic acid
CID 106490219
2,3-dimethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoic acid
CID 106488784
2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-methylsulfanyl-2-propylpentanoic acid
CID 106488353
2-(cyclopropylmethyl)-6-methoxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexanoic acid
CID 106490226
2-hydroxy-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 66174172
5,5-dimethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-propylhexanoic acid
CID 106488336
2,2-bis(cyclopropylmethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 106490227
tert-butyl N-[2-(hydroxymethyl)-5-methoxy-5-methyl-2-(2-methylpropyl)hexyl]carbamate
CID 106507987

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)hexanoic acid?
The IUPAC name of 6-hydroxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)hexanoic acid (CID 106489184) is 6-hydroxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)hexanoic acid.
What is the SMILES notation for 6-hydroxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)hexanoic acid?
The canonical SMILES for 6-hydroxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)hexanoic acid is CC(C)CC(CCCCO)(CNC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 6-hydroxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)hexanoic acid?
The InChIKey is ZMSZVIUSZATXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO5/c1-12(2)10-16(13(19)20,8-6-7-9-18)11-17-14(21)22-15(3,4)5/h12,18H,6-11H2,1-5H3,(H,17,21)(H,19,20).
What are the key properties of 6-hydroxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)hexanoic acid?
6-hydroxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)hexanoic acid has a molecular weight of 317.43 g/mol, XLogP of 2.79, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)hexanoic acid is sourced from PubChem (CID 106489184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).