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

C13H23N3O4S — CID 145457376

IUPAC(2S)-4-methylsulfanyl-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoic acid
SMILESCSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1)C(=O)O
InChIInChI=1S/C13H23N3O4S/c1-8(15-12(18)9-4-3-6-14-9)11(17)16-10(13(19)20)5-7-21-2/h8-10,14H,3-7H2,1-2H3,(H,15,18)(H,16,17)(H,19,20)/t8-,9-,10-/m0/s1
InChIKeyDRVIASBABBMZTF-GUBZILKMSA-N
MW317.41 g/mol
LogP-0.43
Rot. Bonds8

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

(2S)-4-methylsulfanyl-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoic acid (PubChem CID 145457376) has the molecular formula C13H23N3O4S and a molecular weight of 317.41 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-methylsulfanyl-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoic acid
PubChem CID145457376
Molecular FormulaC13H23N3O4S
Molecular Weight317.41 g/mol
Exact Mass317.14
IUPAC Name(2S)-4-methylsulfanyl-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoic acid
SMILESCSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1)C(=O)O
InChIInChI=1S/C13H23N3O4S/c1-8(15-12(18)9-4-3-6-14-9)11(17)16-10(13(19)20)5-7-21-2/h8-10,14H,3-7H2,1-2H3,(H,15,18)(H,16,17)(H,19,20)/t8-,9-,10-/m0/s1
InChIKeyDRVIASBABBMZTF-GUBZILKMSA-N
XLogP-0.43
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 5-0.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

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Related Compounds

(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid;hydrate
CID 71408310
(2S)-3-hydroxy-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoic acid
CID 145457544
5-amino-2-[[4-methylsulfanyl-2-(pyrrolidine-2-carbonylamino)butanoyl]amino]-5-oxopentanoic acid
CID 18223642
(3S)-4-[[(2S)-4-amino-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxo-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid
CID 10205757
3-methyl-2-[[4-methylsulfanyl-2-(pyrrolidine-2-carbonylamino)butanoyl]amino]butanoic acid
CID 18223655
4-amino-4-oxo-2-[2-(pyrrolidine-2-carbonylamino)propanoylamino]butanoic acid
CID 18223420
(2S)-4-amino-4-oxo-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoic acid
CID 145457370
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-4-methyl-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanoyl]amino]hexanoyl]amino]hexanoic acid
CID 11505426
(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoic acid
CID 175845364
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanoic acid
CID 145457530
(2S)-6-amino-2-[[(2S)-4-carboxy-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoyl]amino]hexanoic acid
CID 42601904
N-(4-methylsulfanylbutan-2-yl)azocane-2-carboxamide
CID 114240218

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methylsulfanyl-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoic acid?
The IUPAC name of (2S)-4-methylsulfanyl-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoic acid (CID 145457376) is (2S)-4-methylsulfanyl-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-4-methylsulfanyl-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoic acid?
The canonical SMILES for (2S)-4-methylsulfanyl-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoic acid is CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1)C(=O)O.
What is the InChIKey of (2S)-4-methylsulfanyl-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoic acid?
The InChIKey is DRVIASBABBMZTF-GUBZILKMSA-N. The full InChI is InChI=1S/C13H23N3O4S/c1-8(15-12(18)9-4-3-6-14-9)11(17)16-10(13(19)20)5-7-21-2/h8-10,14H,3-7H2,1-2H3,(H,15,18)(H,16,17)(H,19,20)/t8-,9-,10-/m0/s1.
What are the key properties of (2S)-4-methylsulfanyl-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoic acid?
(2S)-4-methylsulfanyl-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoic acid has a molecular weight of 317.41 g/mol, XLogP of -0.43, 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-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoic acid is sourced from PubChem (CID 145457376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).