(2R)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid

C13H25NO4 — CID 148575187

IUPAC(2R)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
SMILESCCCCC[C@@](C)(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C13H25NO4/c1-6-7-8-9-13(5,10(15)16)14-11(17)18-12(2,3)4/h6-9H2,1-5H3,(H,14,17)(H,15,16)/t13-/m1/s1
InChIKeyMXQSHARQWSTLNN-CYBMUJFWSA-N
MW259.35 g/mol
LogP2.93
Rot. Bonds6

About (2R)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid

(2R)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid (PubChem CID 148575187) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is (2R)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid.

Molecular Properties

Compound Name(2R)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
PubChem CID148575187
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Name(2R)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
SMILESCCCCC[C@@](C)(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C13H25NO4/c1-6-7-8-9-13(5,10(15)16)14-11(17)18-12(2,3)4/h6-9H2,1-5H3,(H,14,17)(H,15,16)/t13-/m1/s1
InChIKeyMXQSHARQWSTLNN-CYBMUJFWSA-N
XLogP2.93
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 39870673
5-amino-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 10752948
tert-butyl N-(4-methylnonan-4-yl)carbamate
CID 130223651
2,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 59028266
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propylpentanoic acid
CID 2762257
2-methyl-2-(methylamino)pentadecanoic acid
CID 90221334
2-methyl-2-(methylamino)nonanoic acid
CID 43753674
(2R)-4-hydroxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 87361724
(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoic acid
CID 87242771
2-methyl-2-(prop-2-enoylamino)pentacosanoic acid
CID 158599101
2-methyl-2-(prop-2-enoylamino)tetradecanoic acid
CID 175553153
2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
CID 53398095

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid?
The IUPAC name of (2R)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid (CID 148575187) is (2R)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid.
What is the SMILES notation for (2R)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid?
The canonical SMILES for (2R)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid is CCCCC[C@@](C)(NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2R)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid?
The InChIKey is MXQSHARQWSTLNN-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H25NO4/c1-6-7-8-9-13(5,10(15)16)14-11(17)18-12(2,3)4/h6-9H2,1-5H3,(H,14,17)(H,15,16)/t13-/m1/s1.
What are the key properties of (2R)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid?
(2R)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid has a molecular weight of 259.35 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid is sourced from PubChem (CID 148575187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).