(2S)-2-[[(2S)-1-[(2S)-2,5-diamino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid

C15H26N4O5S — CID 145455190

IUPAC(2S)-2-[[(2S)-1-[(2S)-2,5-diamino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCC(N)=O)C(=O)O
InChIInChI=1S/C15H26N4O5S/c1-25-8-6-10(15(23)24)18-13(21)11-3-2-7-19(11)14(22)9(16)4-5-12(17)20/h9-11H,2-8,16H2,1H3,(H2,17,20)(H,18,21)(H,23,24)/t9-,10-,11-/m0/s1
InChIKeyYJSCHRBERYWPQL-DCAQKATOSA-N
MW374.46 g/mol
LogP-1.11
Rot. Bonds10

About (2S)-2-[[(2S)-1-[(2S)-2,5-diamino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[(2S)-1-[(2S)-2,5-diamino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 145455190) has the molecular formula C15H26N4O5S and a molecular weight of 374.46 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[(2S)-2,5-diamino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-[(2S)-2,5-diamino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID145455190
Molecular FormulaC15H26N4O5S
Molecular Weight374.46 g/mol
Exact Mass374.16
IUPAC Name(2S)-2-[[(2S)-1-[(2S)-2,5-diamino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCC(N)=O)C(=O)O
InChIInChI=1S/C15H26N4O5S/c1-25-8-6-10(15(23)24)18-13(21)11-3-2-7-19(11)14(22)9(16)4-5-12(17)20/h9-11H,2-8,16H2,1H3,(H2,17,20)(H,18,21)(H,23,24)/t9-,10-,11-/m0/s1
InChIKeyYJSCHRBERYWPQL-DCAQKATOSA-N
XLogP-1.11
TPSA155.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 5-1.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[(2S)-2,5-diamino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-[(2S)-2,5-diamino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid (CID 145455190) is (2S)-2-[[(2S)-1-[(2S)-2,5-diamino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-[(2S)-2,5-diamino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-[(2S)-2,5-diamino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCC(N)=O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-1-[(2S)-2,5-diamino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is YJSCHRBERYWPQL-DCAQKATOSA-N. The full InChI is InChI=1S/C15H26N4O5S/c1-25-8-6-10(15(23)24)18-13(21)11-3-2-7-19(11)14(22)9(16)4-5-12(17)20/h9-11H,2-8,16H2,1H3,(H2,17,20)(H,18,21)(H,23,24)/t9-,10-,11-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-[(2S)-2,5-diamino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[(2S)-1-[(2S)-2,5-diamino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 374.46 g/mol, XLogP of -1.11, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-[(2S)-2,5-diamino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 145455190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).