(2R)-3-methylsulfanyl-2-[[(3S)-pyrrolidine-3-carbonyl]amino]propanoic acid

C9H16N2O3S — CID 155822796

IUPAC(2R)-3-methylsulfanyl-2-[[(3S)-pyrrolidine-3-carbonyl]amino]propanoic acid
SMILESCSC[C@H](NC(=O)[C@H]1CCNC1)C(=O)O
InChIInChI=1S/C9H16N2O3S/c1-15-5-7(9(13)14)11-8(12)6-2-3-10-4-6/h6-7,10H,2-5H2,1H3,(H,11,12)(H,13,14)/t6-,7-/m0/s1
InChIKeyMQZMEPHFDJYCOM-BQBZGAKWSA-N
MW232.30 g/mol
LogP-0.47
Rot. Bonds5

About (2R)-3-methylsulfanyl-2-[[(3S)-pyrrolidine-3-carbonyl]amino]propanoic acid

(2R)-3-methylsulfanyl-2-[[(3S)-pyrrolidine-3-carbonyl]amino]propanoic acid (PubChem CID 155822796) has the molecular formula C9H16N2O3S and a molecular weight of 232.30 g/mol. Its IUPAC name is (2R)-3-methylsulfanyl-2-[[(3S)-pyrrolidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-methylsulfanyl-2-[[(3S)-pyrrolidine-3-carbonyl]amino]propanoic acid
PubChem CID155822796
Molecular FormulaC9H16N2O3S
Molecular Weight232.30 g/mol
Exact Mass232.09
IUPAC Name(2R)-3-methylsulfanyl-2-[[(3S)-pyrrolidine-3-carbonyl]amino]propanoic acid
SMILESCSC[C@H](NC(=O)[C@H]1CCNC1)C(=O)O
InChIInChI=1S/C9H16N2O3S/c1-15-5-7(9(13)14)11-8(12)6-2-3-10-4-6/h6-7,10H,2-5H2,1H3,(H,11,12)(H,13,14)/t6-,7-/m0/s1
InChIKeyMQZMEPHFDJYCOM-BQBZGAKWSA-N
XLogP-0.47
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 23274411
Valyl-Methionine
CID 6993039
Val-Met
CID 292427
4-Thiazolidinecarboxylic acid, 2-(2-(dimethylamino)-2-oxoethyl)-2,5,5-trimethyl-
CID 3069931
4-Thiazolidinecarboxylic acid, 2,5,5-trimethyl-2-(2-oxo-2-(1-pyrrolidinyl)ethyl)-
CID 3069932
4-Thiazolidinecarboxylic acid, 2-(2-(diethylamino)-2-oxoethyl)-2,5,5-trimethyl-
CID 3069937
(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 73351643
L-Methionyl-L-valine
CID 7010520
(2S)-3-methyl-2-(4-(methylsulfanyl)butanamido)butanoic acid
CID 119359482
(2S)-2-(3-aminopropanamido)-4-(methylsulfanyl)butanoic acid hydrochloride
CID 155820894
(2R)-3-(methylsulfanyl)-2-{[(3S)-pyrrolidin-3-yl]formamido}propanoic acid hydrochloride
CID 155822795
2-(3-Aminopropanoylamino)-4-methylsulfanylbutanoic acid
CID 3429018

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methylsulfanyl-2-[[(3S)-pyrrolidine-3-carbonyl]amino]propanoic acid?
The IUPAC name of (2R)-3-methylsulfanyl-2-[[(3S)-pyrrolidine-3-carbonyl]amino]propanoic acid (CID 155822796) is (2R)-3-methylsulfanyl-2-[[(3S)-pyrrolidine-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2R)-3-methylsulfanyl-2-[[(3S)-pyrrolidine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for (2R)-3-methylsulfanyl-2-[[(3S)-pyrrolidine-3-carbonyl]amino]propanoic acid is CSC[C@H](NC(=O)[C@H]1CCNC1)C(=O)O.
What is the InChIKey of (2R)-3-methylsulfanyl-2-[[(3S)-pyrrolidine-3-carbonyl]amino]propanoic acid?
The InChIKey is MQZMEPHFDJYCOM-BQBZGAKWSA-N. The full InChI is InChI=1S/C9H16N2O3S/c1-15-5-7(9(13)14)11-8(12)6-2-3-10-4-6/h6-7,10H,2-5H2,1H3,(H,11,12)(H,13,14)/t6-,7-/m0/s1.
What are the key properties of (2R)-3-methylsulfanyl-2-[[(3S)-pyrrolidine-3-carbonyl]amino]propanoic acid?
(2R)-3-methylsulfanyl-2-[[(3S)-pyrrolidine-3-carbonyl]amino]propanoic acid has a molecular weight of 232.30 g/mol, XLogP of -0.47, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methylsulfanyl-2-[[(3S)-pyrrolidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 155822796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).