(2S,4S)-1-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid

C11H19N3O5S — CID 64713686

IUPAC(2S,4S)-1-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCSCCC(NC(N)=O)C(=O)N1C[C@@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C11H19N3O5S/c1-20-3-2-7(13-11(12)19)9(16)14-5-6(15)4-8(14)10(17)18/h6-8,15H,2-5H2,1H3,(H,17,18)(H3,12,13,19)/t6-,7?,8-/m0/s1
InChIKeyJLNYCEJUOQZPDU-PPSBICQBSA-N
MW305.36 g/mol
LogP-1.18
Rot. Bonds6

About (2S,4S)-1-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4S)-1-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 64713686) has the molecular formula C11H19N3O5S and a molecular weight of 305.36 g/mol. Its IUPAC name is (2S,4S)-1-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID64713686
Molecular FormulaC11H19N3O5S
Molecular Weight305.36 g/mol
Exact Mass305.10
IUPAC Name(2S,4S)-1-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCSCCC(NC(N)=O)C(=O)N1C[C@@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C11H19N3O5S/c1-20-3-2-7(13-11(12)19)9(16)14-5-6(15)4-8(14)10(17)18/h6-8,15H,2-5H2,1H3,(H,17,18)(H3,12,13,19)/t6-,7?,8-/m0/s1
InChIKeyJLNYCEJUOQZPDU-PPSBICQBSA-N
XLogP-1.18
TPSA132.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 5-1.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4R)-1-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 63857107
(2S,4S)-1-[2-(carbamoylamino)-3-methylpentanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64714057
[1-(4-hydroxy-1,2-oxazolidin-2-yl)-4-methylsulfanyl-1-oxobutan-2-yl]urea
CID 112736699
[1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
CID 102785841
(2R,4R)-4-hydroxy-1-[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylate
CID 7082626
(2S,4S)-4-hydroxy-1-(2-methylsulfanylethylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 64714838
(2S,4S)-4-hydroxy-1-[methyl(4-methylsulfanylbutan-2-yl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 104876587
(4-methylsulfanyl-1-oxo-1-piperidin-1-ylbutan-2-yl)urea
CID 60634739
(2S,4S)-1-(butan-2-ylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 64714443
(2S,4R)-1-(4-carboxy-2-methylbutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 70609607
(2S)-1-[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid
CID 175816463
2-[4-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]piperazin-1-yl]acetic acid
CID 43521348

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 64713686) is (2S,4S)-1-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid is CSCCC(NC(N)=O)C(=O)N1C[C@@H](O)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4S)-1-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is JLNYCEJUOQZPDU-PPSBICQBSA-N. The full InChI is InChI=1S/C11H19N3O5S/c1-20-3-2-7(13-11(12)19)9(16)14-5-6(15)4-8(14)10(17)18/h6-8,15H,2-5H2,1H3,(H,17,18)(H3,12,13,19)/t6-,7?,8-/m0/s1.
What are the key properties of (2S,4S)-1-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4S)-1-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 305.36 g/mol, XLogP of -1.18, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 64713686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).