(2S)-4-methyl-2-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl]pentanoic acid

C12H23NO4 — CID 122703475

IUPAC(2S)-4-methyl-2-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl]pentanoic acid
SMILESCN[C@@](CC(C)C)(C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO4/c1-8(2)7-12(13-6,9(14)15)10(16)17-11(3,4)5/h8,13H,7H2,1-6H3,(H,14,15)/t12-/m0/s1
InChIKeyGMUFTSYFAZFVJP-LBPRGKRZSA-N
MW245.32 g/mol
LogP1.42
Rot. Bonds5

About (2S)-4-methyl-2-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl]pentanoic acid

(2S)-4-methyl-2-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl]pentanoic acid (PubChem CID 122703475) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is (2S)-4-methyl-2-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl]pentanoic acid
PubChem CID122703475
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Name(2S)-4-methyl-2-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl]pentanoic acid
SMILESCN[C@@](CC(C)C)(C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO4/c1-8(2)7-12(13-6,9(14)15)10(16)17-11(3,4)5/h8,13H,7H2,1-6H3,(H,14,15)/t12-/m0/s1
InChIKeyGMUFTSYFAZFVJP-LBPRGKRZSA-N
XLogP1.42
TPSA75.63 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 ≤ 51.42
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

2-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 132932452
2-(methylamino)-6-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxohexanoic acid
CID 174860183
tert-butyl 2,2,4-trimethylpentanoate
CID 91303202
(2R)-2-(methylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(thiophen-2-ylmethyl)propanoic acid
CID 70020048
tert-butyl 2-ethyl-2,4-dimethylpentanoate
CID 90805514
3-O-tert-butyl 1-O-methyl 2-amino-2-(2-methylpropyl)propanedioate
CID 142841026
2-hydroxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 123923591
4-methyl-2-(methylamino)-2-(2-methylpropyl)pentanoic acid
CID 114868050
tert-butyl 2,3,3-trimethyl-2-(2-methylpropyl)pentanoate
CID 88590008
tert-butyl 2-methyl-2-(methylamino)propanoate
CID 20649466
6-hydroxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)hexanoic acid
CID 106489184
3-amino-2-ethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 151789983

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl]pentanoic acid (CID 122703475) is (2S)-4-methyl-2-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl]pentanoic acid is CN[C@@](CC(C)C)(C(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of (2S)-4-methyl-2-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl]pentanoic acid?
The InChIKey is GMUFTSYFAZFVJP-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H23NO4/c1-8(2)7-12(13-6,9(14)15)10(16)17-11(3,4)5/h8,13H,7H2,1-6H3,(H,14,15)/t12-/m0/s1.
What are the key properties of (2S)-4-methyl-2-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl]pentanoic acid?
(2S)-4-methyl-2-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl]pentanoic acid has a molecular weight of 245.32 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl]pentanoic acid is sourced from PubChem (CID 122703475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).