(2R)-4-amino-6-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]heptanoic acid

C13H25NO4 — CID 71433229

IUPAC(2R)-4-amino-6-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]heptanoic acid
SMILESCC(C)CC(N)C[C@H](C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO4/c1-8(2)6-9(14)7-10(11(15)16)12(17)18-13(3,4)5/h8-10H,6-7,14H2,1-5H3,(H,15,16)/t9?,10-/m1/s1
InChIKeySGTPMFBPOKWBEN-QVDQXJPCSA-N
MW259.35 g/mol
LogP1.79
Rot. Bonds6

About (2R)-4-amino-6-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]heptanoic acid

(2R)-4-amino-6-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]heptanoic acid (PubChem CID 71433229) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is (2R)-4-amino-6-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]heptanoic acid.

Molecular Properties

Compound Name(2R)-4-amino-6-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]heptanoic acid
PubChem CID71433229
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Name(2R)-4-amino-6-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]heptanoic acid
SMILESCC(C)CC(N)C[C@H](C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO4/c1-8(2)6-9(14)7-10(11(15)16)12(17)18-13(3,4)5/h8-10H,6-7,14H2,1-5H3,(H,15,16)/t9?,10-/m1/s1
InChIKeySGTPMFBPOKWBEN-QVDQXJPCSA-N
XLogP1.79
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-amino-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid
CID 87751195
(2R)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpentanoic acid
CID 71433228
(2S,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid
CID 10634159
2-[(2-methylpropan-2-yl)oxycarbonyl]butanedioic acid
CID 54139200
tert-butyl (2S)-2-aminopropanoate;dihydrochloride
CID 142726161
5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid
CID 21222349
tert-butyl carbamate;2,4-dimethylpentane
CID 177025582
3-amino-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 174431807
tert-butyl 2-(hydroxymethyl)-4-methylpentanoate
CID 86048935
tert-butyl 2-[(2S)-2-amino-4-methylpentyl]sulfanylacetate
CID 54147463
3-O,3-O-ditert-butyl 1-O,1-O-dimethyl propane-1,1,3,3-tetracarboxylate
CID 141234633
(2S)-2-aminopropanoic acid;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 91150846

Frequently Asked Questions

What is the IUPAC name of (2R)-4-amino-6-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]heptanoic acid?
The IUPAC name of (2R)-4-amino-6-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]heptanoic acid (CID 71433229) is (2R)-4-amino-6-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]heptanoic acid.
What is the SMILES notation for (2R)-4-amino-6-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]heptanoic acid?
The canonical SMILES for (2R)-4-amino-6-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]heptanoic acid is CC(C)CC(N)C[C@H](C(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of (2R)-4-amino-6-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]heptanoic acid?
The InChIKey is SGTPMFBPOKWBEN-QVDQXJPCSA-N. The full InChI is InChI=1S/C13H25NO4/c1-8(2)6-9(14)7-10(11(15)16)12(17)18-13(3,4)5/h8-10H,6-7,14H2,1-5H3,(H,15,16)/t9?,10-/m1/s1.
What are the key properties of (2R)-4-amino-6-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]heptanoic acid?
(2R)-4-amino-6-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]heptanoic acid has a molecular weight of 259.35 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-amino-6-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]heptanoic acid is sourced from PubChem (CID 71433229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).