(2S)-3-amino-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid

C12H23NO4 — CID 87751195

IUPAC(2S)-3-amino-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid
SMILESCC(C)CC(N)[C@@H](C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO4/c1-7(2)6-8(13)9(10(14)15)11(16)17-12(3,4)5/h7-9H,6,13H2,1-5H3,(H,14,15)/t8?,9-/m0/s1
InChIKeyZCSPMMQKEBQIOF-GKAPJAKFSA-N
MW245.32 g/mol
LogP1.40
Rot. Bonds5

About (2S)-3-amino-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid

(2S)-3-amino-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid (PubChem CID 87751195) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is (2S)-3-amino-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid.

Molecular Properties

Compound Name(2S)-3-amino-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid
PubChem CID87751195
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Name(2S)-3-amino-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid
SMILESCC(C)CC(N)[C@@H](C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO4/c1-7(2)6-8(13)9(10(14)15)11(16)17-12(3,4)5/h7-9H,6,13H2,1-5H3,(H,14,15)/t8?,9-/m0/s1
InChIKeyZCSPMMQKEBQIOF-GKAPJAKFSA-N
XLogP1.40
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.40
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

3-amino-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 174431807
(2R)-4-amino-6-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]heptanoic acid
CID 71433229
4-amino-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pentanoic acid
CID 87342926
(2S)-2-[amino(hydroxy)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 174431391
3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enoic acid
CID 53444964
(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enoic acid
CID 56923702
tert-butyl carbamate;2,4-dimethylpentane
CID 177025582
3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid
CID 87496644
(2S,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid
CID 10634159
(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid
CID 57376503
5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid
CID 21222349
(2S)-3-amino-4-(4-tert-butylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 57349754

Frequently Asked Questions

What is the IUPAC name of (2S)-3-amino-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid?
The IUPAC name of (2S)-3-amino-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid (CID 87751195) is (2S)-3-amino-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid.
What is the SMILES notation for (2S)-3-amino-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid?
The canonical SMILES for (2S)-3-amino-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid is CC(C)CC(N)[C@@H](C(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of (2S)-3-amino-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid?
The InChIKey is ZCSPMMQKEBQIOF-GKAPJAKFSA-N. The full InChI is InChI=1S/C12H23NO4/c1-7(2)6-8(13)9(10(14)15)11(16)17-12(3,4)5/h7-9H,6,13H2,1-5H3,(H,14,15)/t8?,9-/m0/s1.
What are the key properties of (2S)-3-amino-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid?
(2S)-3-amino-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid has a molecular weight of 245.32 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-amino-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid is sourced from PubChem (CID 87751195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).