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

C15H27N3O4S2 — CID 145457541

IUPAC(2S)-4-methylsulfanyl-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoic acid
SMILESCSCC[C@H](NC(=O)[C@H](CCSC)NC(=O)[C@@H]1CCCN1)C(=O)O
InChIInChI=1S/C15H27N3O4S2/c1-23-8-5-11(17-13(19)10-4-3-7-16-10)14(20)18-12(15(21)22)6-9-24-2/h10-12,16H,3-9H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)/t10-,11-,12-/m0/s1
InChIKeyZZCJYPLMOPTZFC-SRVKXCTJSA-N
MW377.53 g/mol
LogP0.30
Rot. Bonds11

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

(2S)-4-methylsulfanyl-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoic acid (PubChem CID 145457541) has the molecular formula C15H27N3O4S2 and a molecular weight of 377.53 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-methylsulfanyl-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoic acid
PubChem CID145457541
Molecular FormulaC15H27N3O4S2
Molecular Weight377.53 g/mol
Exact Mass377.14
IUPAC Name(2S)-4-methylsulfanyl-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoic acid
SMILESCSCC[C@H](NC(=O)[C@H](CCSC)NC(=O)[C@@H]1CCCN1)C(=O)O
InChIInChI=1S/C15H27N3O4S2/c1-23-8-5-11(17-13(19)10-4-3-7-16-10)14(20)18-12(15(21)22)6-9-24-2/h10-12,16H,3-9H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)/t10-,11-,12-/m0/s1
InChIKeyZZCJYPLMOPTZFC-SRVKXCTJSA-N
XLogP0.30
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 50.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-4-methylsulfanyl-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoic acid with MolForge

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Related Compounds

Pidotimod
CID 65944
S-Methylglutathione
CID 115260
Methionylmethionine
CID 104294
Leucylmethionine
CID 118276
Methionylalanine
CID 14878381
Isoleucylmethionine
CID 17863274
S-Acetylglutathione
CID 9894372
L-Methionyl-L-alanine
CID 7009581
Methionylglutamine
CID 22935677
QCPac
CID 44560285
(S)-2-{(S)-2-[(S)-2-(3-Mercapto-propylamino)-3-methyl-butyrylamino]-3-methyl-pentanoylamino}-4-methylsulfanyl-butyric acid
CID 53883712
H-Met-met-OH
CID 6993082

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methylsulfanyl-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoic acid?
The IUPAC name of (2S)-4-methylsulfanyl-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoic acid (CID 145457541) is (2S)-4-methylsulfanyl-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-4-methylsulfanyl-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoic acid?
The canonical SMILES for (2S)-4-methylsulfanyl-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoic acid is CSCC[C@H](NC(=O)[C@H](CCSC)NC(=O)[C@@H]1CCCN1)C(=O)O.
What is the InChIKey of (2S)-4-methylsulfanyl-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoic acid?
The InChIKey is ZZCJYPLMOPTZFC-SRVKXCTJSA-N. The full InChI is InChI=1S/C15H27N3O4S2/c1-23-8-5-11(17-13(19)10-4-3-7-16-10)14(20)18-12(15(21)22)6-9-24-2/h10-12,16H,3-9H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)/t10-,11-,12-/m0/s1.
What are the key properties of (2S)-4-methylsulfanyl-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoic acid?
(2S)-4-methylsulfanyl-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoic acid has a molecular weight of 377.53 g/mol, XLogP of 0.30, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methylsulfanyl-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoic acid is sourced from PubChem (CID 145457541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).