(2S)-4-methylsulfanyl-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]butanoic acid

C12H21N3O4S — CID 145457473

IUPAC(2S)-4-methylsulfanyl-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]butanoic acid
SMILESCSCC[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1)C(=O)O
InChIInChI=1S/C12H21N3O4S/c1-20-6-4-9(12(18)19)15-10(16)7-14-11(17)8-3-2-5-13-8/h8-9,13H,2-7H2,1H3,(H,14,17)(H,15,16)(H,18,19)/t8-,9-/m0/s1
InChIKeyFEVDNIBDCRKMER-IUCAKERBSA-N
MW303.38 g/mol
LogP-0.82
Rot. Bonds8

About (2S)-4-methylsulfanyl-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]butanoic acid

(2S)-4-methylsulfanyl-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]butanoic acid (PubChem CID 145457473) has the molecular formula C12H21N3O4S and a molecular weight of 303.38 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-methylsulfanyl-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]butanoic acid
PubChem CID145457473
Molecular FormulaC12H21N3O4S
Molecular Weight303.38 g/mol
Exact Mass303.13
IUPAC Name(2S)-4-methylsulfanyl-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]butanoic acid
SMILESCSCC[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1)C(=O)O
InChIInChI=1S/C12H21N3O4S/c1-20-6-4-9(12(18)19)15-10(16)7-14-11(17)8-3-2-5-13-8/h8-9,13H,2-7H2,1H3,(H,14,17)(H,15,16)(H,18,19)/t8-,9-/m0/s1
InChIKeyFEVDNIBDCRKMER-IUCAKERBSA-N
XLogP-0.82
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 5-0.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methylsulfanyl-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]butanoic acid?
The IUPAC name of (2S)-4-methylsulfanyl-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]butanoic acid (CID 145457473) is (2S)-4-methylsulfanyl-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]butanoic acid.
What is the SMILES notation for (2S)-4-methylsulfanyl-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]butanoic acid?
The canonical SMILES for (2S)-4-methylsulfanyl-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]butanoic acid is CSCC[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1)C(=O)O.
What is the InChIKey of (2S)-4-methylsulfanyl-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]butanoic acid?
The InChIKey is FEVDNIBDCRKMER-IUCAKERBSA-N. The full InChI is InChI=1S/C12H21N3O4S/c1-20-6-4-9(12(18)19)15-10(16)7-14-11(17)8-3-2-5-13-8/h8-9,13H,2-7H2,1H3,(H,14,17)(H,15,16)(H,18,19)/t8-,9-/m0/s1.
What are the key properties of (2S)-4-methylsulfanyl-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]butanoic acid?
(2S)-4-methylsulfanyl-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]butanoic acid has a molecular weight of 303.38 g/mol, XLogP of -0.82, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methylsulfanyl-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]butanoic acid is sourced from PubChem (CID 145457473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).