5-amino-2-[[4-methylsulfanyl-2-(pyrrolidine-2-carbonylamino)butanoyl]amino]-5-oxopentanoic acid

C15H26N4O5S — CID 18223642

IUPAC5-amino-2-[[4-methylsulfanyl-2-(pyrrolidine-2-carbonylamino)butanoyl]amino]-5-oxopentanoic acid
SMILESCSCCC(NC(=O)C1CCCN1)C(=O)NC(CCC(N)=O)C(=O)O
InChIInChI=1S/C15H26N4O5S/c1-25-8-6-10(18-13(21)9-3-2-7-17-9)14(22)19-11(15(23)24)4-5-12(16)20/h9-11,17H,2-8H2,1H3,(H2,16,20)(H,18,21)(H,19,22)(H,23,24)
InChIKeyKLOQCCRTPHPIFN-UHFFFAOYSA-N
MW374.46 g/mol
LogP-1.19
Rot. Bonds11

About 5-amino-2-[[4-methylsulfanyl-2-(pyrrolidine-2-carbonylamino)butanoyl]amino]-5-oxopentanoic acid

5-amino-2-[[4-methylsulfanyl-2-(pyrrolidine-2-carbonylamino)butanoyl]amino]-5-oxopentanoic acid (PubChem CID 18223642) has the molecular formula C15H26N4O5S and a molecular weight of 374.46 g/mol. Its IUPAC name is 5-amino-2-[[4-methylsulfanyl-2-(pyrrolidine-2-carbonylamino)butanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-amino-2-[[4-methylsulfanyl-2-(pyrrolidine-2-carbonylamino)butanoyl]amino]-5-oxopentanoic acid
PubChem CID18223642
Molecular FormulaC15H26N4O5S
Molecular Weight374.46 g/mol
Exact Mass374.16
IUPAC Name5-amino-2-[[4-methylsulfanyl-2-(pyrrolidine-2-carbonylamino)butanoyl]amino]-5-oxopentanoic acid
SMILESCSCCC(NC(=O)C1CCCN1)C(=O)NC(CCC(N)=O)C(=O)O
InChIInChI=1S/C15H26N4O5S/c1-25-8-6-10(18-13(21)9-3-2-7-17-9)14(22)19-11(15(23)24)4-5-12(16)20/h9-11,17H,2-8H2,1H3,(H2,16,20)(H,18,21)(H,19,22)(H,23,24)
InChIKeyKLOQCCRTPHPIFN-UHFFFAOYSA-N
XLogP-1.19
TPSA150.62 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 5-1.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 5-amino-2-[[4-methylsulfanyl-2-(pyrrolidine-2-carbonylamino)butanoyl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

(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
(2S)-3-hydroxy-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoic acid
CID 145457544
(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid;hydrate
CID 71408310
(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
5-amino-2-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]-5-oxopentanoic acid
CID 18223693
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanoic acid
CID 145457530
(2S)-6-amino-2-[[(2S)-5-amino-5-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoic acid
CID 145457448
(2S)-4-methylsulfanyl-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoic acid
CID 145457376
(2R)-5-amino-5-oxo-2-[[(2R)-piperidine-2-carbonyl]amino]pentanoic acid
CID 107830274
(2S)-5-amino-2-(azepane-2-carbonylamino)-5-oxopentanoic acid
CID 64564036
3-methyl-2-[[4-methylsulfanyl-2-(pyrrolidine-2-carbonylamino)butanoyl]amino]butanoic acid
CID 18223655
(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

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[4-methylsulfanyl-2-(pyrrolidine-2-carbonylamino)butanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-amino-2-[[4-methylsulfanyl-2-(pyrrolidine-2-carbonylamino)butanoyl]amino]-5-oxopentanoic acid (CID 18223642) is 5-amino-2-[[4-methylsulfanyl-2-(pyrrolidine-2-carbonylamino)butanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-amino-2-[[4-methylsulfanyl-2-(pyrrolidine-2-carbonylamino)butanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-amino-2-[[4-methylsulfanyl-2-(pyrrolidine-2-carbonylamino)butanoyl]amino]-5-oxopentanoic acid is CSCCC(NC(=O)C1CCCN1)C(=O)NC(CCC(N)=O)C(=O)O.
What is the InChIKey of 5-amino-2-[[4-methylsulfanyl-2-(pyrrolidine-2-carbonylamino)butanoyl]amino]-5-oxopentanoic acid?
The InChIKey is KLOQCCRTPHPIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O5S/c1-25-8-6-10(18-13(21)9-3-2-7-17-9)14(22)19-11(15(23)24)4-5-12(16)20/h9-11,17H,2-8H2,1H3,(H2,16,20)(H,18,21)(H,19,22)(H,23,24).
What are the key properties of 5-amino-2-[[4-methylsulfanyl-2-(pyrrolidine-2-carbonylamino)butanoyl]amino]-5-oxopentanoic acid?
5-amino-2-[[4-methylsulfanyl-2-(pyrrolidine-2-carbonylamino)butanoyl]amino]-5-oxopentanoic acid has a molecular weight of 374.46 g/mol, XLogP of -1.19, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[[4-methylsulfanyl-2-(pyrrolidine-2-carbonylamino)butanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18223642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).