2-amino-2-(cyclopropylmethylsulfanylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid

C12H21NO4S — CID 142774967

IUPAC2-amino-2-(cyclopropylmethylsulfanylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
SMILESCC(C)(C)OC(=O)C(N)(CSCC1CC1)C(=O)O
InChIInChI=1S/C12H21NO4S/c1-11(2,3)17-10(16)12(13,9(14)15)7-18-6-8-4-5-8/h8H,4-7,13H2,1-3H3,(H,14,15)
InChIKeyHTTFRCIMSYSEDJ-UHFFFAOYSA-N
MW275.37 g/mol
LogP1.25
Rot. Bonds6

About 2-amino-2-(cyclopropylmethylsulfanylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid

2-amino-2-(cyclopropylmethylsulfanylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid (PubChem CID 142774967) has the molecular formula C12H21NO4S and a molecular weight of 275.37 g/mol. Its IUPAC name is 2-amino-2-(cyclopropylmethylsulfanylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid.

Molecular Properties

Compound Name2-amino-2-(cyclopropylmethylsulfanylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
PubChem CID142774967
Molecular FormulaC12H21NO4S
Molecular Weight275.37 g/mol
Exact Mass275.12
IUPAC Name2-amino-2-(cyclopropylmethylsulfanylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
SMILESCC(C)(C)OC(=O)C(N)(CSCC1CC1)C(=O)O
InChIInChI=1S/C12H21NO4S/c1-11(2,3)17-10(16)12(13,9(14)15)7-18-6-8-4-5-8/h8H,4-7,13H2,1-3H3,(H,14,15)
InChIKeyHTTFRCIMSYSEDJ-UHFFFAOYSA-N
XLogP1.25
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 123944399
ditert-butyl 2-amino-2-[[[2-amino-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopropyl]disulfanyl]methyl]propanedioate
CID 165146605
2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[(4-prop-2-enoxycyclohexyl)methyl]propanoic acid
CID 174613059
2,7-diamino-2,7-bis[(2-methylpropan-2-yl)oxycarbonyl]octanedioic acid
CID 154136395
tert-butyl 2-amino-3-cyclopropyl-2-methylpropanoate
CID 90204397
2-amino-5,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid
CID 151039788
calcium;2-amino-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid;hydride;hydrate
CID 175275826
(2S)-2-amino-4-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxobutanoic acid
CID 150911760
2,6-diamino-2-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid
CID 19969154
(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-oxopropanoic acid
CID 132771137
(2R)-2-amino-3-[(2-methylpropan-2-yl)oxy]-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-oxopropanoic acid
CID 139211169
2-amino-2-(diethoxyphosphorylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 174603577

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(cyclopropylmethylsulfanylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
The IUPAC name of 2-amino-2-(cyclopropylmethylsulfanylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid (CID 142774967) is 2-amino-2-(cyclopropylmethylsulfanylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid.
What is the SMILES notation for 2-amino-2-(cyclopropylmethylsulfanylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
The canonical SMILES for 2-amino-2-(cyclopropylmethylsulfanylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid is CC(C)(C)OC(=O)C(N)(CSCC1CC1)C(=O)O.
What is the InChIKey of 2-amino-2-(cyclopropylmethylsulfanylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
The InChIKey is HTTFRCIMSYSEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4S/c1-11(2,3)17-10(16)12(13,9(14)15)7-18-6-8-4-5-8/h8H,4-7,13H2,1-3H3,(H,14,15).
What are the key properties of 2-amino-2-(cyclopropylmethylsulfanylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
2-amino-2-(cyclopropylmethylsulfanylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid has a molecular weight of 275.37 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(cyclopropylmethylsulfanylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid is sourced from PubChem (CID 142774967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).