3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-(ethylamino)-4-oxobutanoic acid

C9H16N2O5S — CID 145373151

IUPAC3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-(ethylamino)-4-oxobutanoic acid
SMILESCCNC(=O)C(CC(=O)O)SC[C@H](N)C(=O)O
InChIInChI=1S/C9H16N2O5S/c1-2-11-8(14)6(3-7(12)13)17-4-5(10)9(15)16/h5-6H,2-4,10H2,1H3,(H,11,14)(H,12,13)(H,15,16)/t5-,6?/m0/s1
InChIKeyRZUJLTISGYCHFK-ZBHICJROSA-N
MW264.30 g/mol
LogP-0.89
Rot. Bonds8

About 3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-(ethylamino)-4-oxobutanoic acid

3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-(ethylamino)-4-oxobutanoic acid (PubChem CID 145373151) has the molecular formula C9H16N2O5S and a molecular weight of 264.30 g/mol. Its IUPAC name is 3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-(ethylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-(ethylamino)-4-oxobutanoic acid
PubChem CID145373151
Molecular FormulaC9H16N2O5S
Molecular Weight264.30 g/mol
Exact Mass264.08
IUPAC Name3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-(ethylamino)-4-oxobutanoic acid
SMILESCCNC(=O)C(CC(=O)O)SC[C@H](N)C(=O)O
InChIInChI=1S/C9H16N2O5S/c1-2-11-8(14)6(3-7(12)13)17-4-5(10)9(15)16/h5-6H,2-4,10H2,1H3,(H,11,14)(H,12,13)(H,15,16)/t5-,6?/m0/s1
InChIKeyRZUJLTISGYCHFK-ZBHICJROSA-N
XLogP-0.89
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 5-0.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-amino-2-carboxyethyl)sulfanyl-4-(butan-2-ylamino)-4-oxobutanoic acid
CID 163648667
3-(2-amino-2-carboxyethyl)sulfanyl-4-(tert-butylamino)-4-oxobutanoic acid
CID 129103519
(2R)-2-amino-3-[1-(ethylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid
CID 61141480
4-(ethylamino)-3-methylsulfanyl-4-oxobutanoic acid
CID 91434788
(2R)-2-amino-3-[1-(ethylcarbamoylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid
CID 61141983
S-(alpha,beta-dicarboxyethyl)glutathione calcium
CID 86746843
(2S)-2-amino-3-(ethylcarbamoylsulfanyl)propanoic acid
CID 2817324
2-amino-N,N'-diethylpropanediamide
CID 88901749
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(1,4-diethoxy-1,4-dioxobutan-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 10005327
2-[2-[(4-amino-4-carboxybutanoyl)amino]-3-oxo-3-[(2-oxo-2-propoxyethyl)amino]propyl]sulfanylbutanedioic acid
CID 101108077
2-amino-N-ethyl-3-ethylsulfanylpropanamide
CID 13059396
2-(2-amino-3-oxobutyl)sulfanyl-N,N'-di(propan-2-yl)butanediamide;ethane
CID 167447987

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-(ethylamino)-4-oxobutanoic acid?
The IUPAC name of 3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-(ethylamino)-4-oxobutanoic acid (CID 145373151) is 3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-(ethylamino)-4-oxobutanoic acid.
What is the SMILES notation for 3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-(ethylamino)-4-oxobutanoic acid?
The canonical SMILES for 3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-(ethylamino)-4-oxobutanoic acid is CCNC(=O)C(CC(=O)O)SC[C@H](N)C(=O)O.
What is the InChIKey of 3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-(ethylamino)-4-oxobutanoic acid?
The InChIKey is RZUJLTISGYCHFK-ZBHICJROSA-N. The full InChI is InChI=1S/C9H16N2O5S/c1-2-11-8(14)6(3-7(12)13)17-4-5(10)9(15)16/h5-6H,2-4,10H2,1H3,(H,11,14)(H,12,13)(H,15,16)/t5-,6?/m0/s1.
What are the key properties of 3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-(ethylamino)-4-oxobutanoic acid?
3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-(ethylamino)-4-oxobutanoic acid has a molecular weight of 264.30 g/mol, XLogP of -0.89, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-(ethylamino)-4-oxobutanoic acid is sourced from PubChem (CID 145373151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).