(2S)-1-[2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid

C14H24N2O5S — CID 22822731

IUPAC(2S)-1-[2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESCOC(=O)[C@H](CCSC)NC(C)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C14H24N2O5S/c1-9(15-10(6-8-22-3)14(20)21-2)12(17)16-7-4-5-11(16)13(18)19/h9-11,15H,4-8H2,1-3H3,(H,18,19)/t9?,10-,11-/m0/s1
InChIKeyNPSNZSLPAOATBD-DVRYWGNFSA-N
MW332.42 g/mol
LogP0.33
Rot. Bonds8

About (2S)-1-[2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 22822731) has the molecular formula C14H24N2O5S and a molecular weight of 332.42 g/mol. Its IUPAC name is (2S)-1-[2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID22822731
Molecular FormulaC14H24N2O5S
Molecular Weight332.42 g/mol
Exact Mass332.14
IUPAC Name(2S)-1-[2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESCOC(=O)[C@H](CCSC)NC(C)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C14H24N2O5S/c1-9(15-10(6-8-22-3)14(20)21-2)12(17)16-7-4-5-11(16)13(18)19/h9-11,15H,4-8H2,1-3H3,(H,18,19)/t9?,10-,11-/m0/s1
InChIKeyNPSNZSLPAOATBD-DVRYWGNFSA-N
XLogP0.33
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-1-[(2S)-2-[(1-ethoxy-5-methyl-1-oxohexan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 22822670
methyl (2S)-1-[(2S)-2-[(1-methoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate
CID 70538193
1-[(2S)-2-methyl-3-methylsulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 69024152
(2S)-1-[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid
CID 175816463
1-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 22656880
1-[1-[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 18237632
(2S)-1-[(2S)-2-[(9-amino-1-ethoxy-1-oxononan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 70054474
(2S)-1-[(2S)-2-[(1-ethoxy-1-oxopropan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 70042341
1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid
CID 133124873
1-[1-[2-[(2-amino-3-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 18296493
(2S)-1-[(2S)-2-[[(1R)-10-amino-1-carboxydecyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 15927715
1-[(2S)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 171156710

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid (CID 22822731) is (2S)-1-[2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid is COC(=O)[C@H](CCSC)NC(C)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is NPSNZSLPAOATBD-DVRYWGNFSA-N. The full InChI is InChI=1S/C14H24N2O5S/c1-9(15-10(6-8-22-3)14(20)21-2)12(17)16-7-4-5-11(16)13(18)19/h9-11,15H,4-8H2,1-3H3,(H,18,19)/t9?,10-,11-/m0/s1.
What are the key properties of (2S)-1-[2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 332.42 g/mol, XLogP of 0.33, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 22822731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).