(2S)-3,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-oxoethyl)butanoic acid

C13H23NO5 — CID 175102179

IUPAC(2S)-3,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-oxoethyl)butanoic acid
SMILESCC(C)(C)OC(=O)NCC(C)(C)C(CC=O)C(=O)O
InChIInChI=1S/C13H23NO5/c1-12(2,3)19-11(18)14-8-13(4,5)9(6-7-15)10(16)17/h7,9H,6,8H2,1-5H3,(H,14,18)(H,16,17)
InChIKeyMLOGPJFVMBDKHP-UHFFFAOYSA-N
MW273.33 g/mol
LogP1.83
Rot. Bonds6

About (2S)-3,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-oxoethyl)butanoic acid

(2S)-3,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-oxoethyl)butanoic acid (PubChem CID 175102179) has the molecular formula C13H23NO5 and a molecular weight of 273.33 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-oxoethyl)butanoic acid.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-oxoethyl)butanoic acid
PubChem CID175102179
Molecular FormulaC13H23NO5
Molecular Weight273.33 g/mol
Exact Mass273.16
IUPAC Name(2S)-3,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-oxoethyl)butanoic acid
SMILESCC(C)(C)OC(=O)NCC(C)(C)C(CC=O)C(=O)O
InChIInChI=1S/C13H23NO5/c1-12(2,3)19-11(18)14-8-13(4,5)9(6-7-15)10(16)17/h7,9H,6,8H2,1-5H3,(H,14,18)(H,16,17)
InChIKeyMLOGPJFVMBDKHP-UHFFFAOYSA-N
XLogP1.83
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,3-dimethyl-2,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 59940785
tert-butyl N-[2-(2,2,3-trimethylbutylamino)ethyl]carbamate
CID 102610042
tert-butyl N-[2-(difluoromethyl)-4-oxobutyl]carbamate
CID 105498799
tert-butyl N-[2-methyl-2-[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]disulfanyl]propyl]carbamate
CID 140880756
2,3-dimethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoic acid
CID 106488784
2-hydroxy-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 66174172
tert-butyl N-(2-methyl-2-sulfanylpropyl)carbamate
CID 45092056
(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10899749
2-fluoro-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 142350592
tert-butyl N-(5-amino-2-hydroxy-7-oxoheptyl)carbamate
CID 143475336
tert-butyl N-[2-(2,2-dimethylpropylamino)-2,3-dimethylbutyl]carbamate
CID 107252614
3-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]butanoic acid
CID 108864378

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-oxoethyl)butanoic acid?
The IUPAC name of (2S)-3,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-oxoethyl)butanoic acid (CID 175102179) is (2S)-3,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-oxoethyl)butanoic acid.
What is the SMILES notation for (2S)-3,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-oxoethyl)butanoic acid?
The canonical SMILES for (2S)-3,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-oxoethyl)butanoic acid is CC(C)(C)OC(=O)NCC(C)(C)C(CC=O)C(=O)O.
What is the InChIKey of (2S)-3,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-oxoethyl)butanoic acid?
The InChIKey is MLOGPJFVMBDKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO5/c1-12(2,3)19-11(18)14-8-13(4,5)9(6-7-15)10(16)17/h7,9H,6,8H2,1-5H3,(H,14,18)(H,16,17).
What are the key properties of (2S)-3,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-oxoethyl)butanoic acid?
(2S)-3,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-oxoethyl)butanoic acid has a molecular weight of 273.33 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-oxoethyl)butanoic acid is sourced from PubChem (CID 175102179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).