(2R)-2-[[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-(carboxymethyl)amino]pentanoic acid

C13H21NO6S — CID 57060367

IUPAC(2R)-2-[[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-(carboxymethyl)amino]pentanoic acid
SMILESCCC[C@H](C(=O)O)N(CC(=O)O)C(=O)[C@H](C)CSC(C)=O
InChIInChI=1S/C13H21NO6S/c1-4-5-10(13(19)20)14(6-11(16)17)12(18)8(2)7-21-9(3)15/h8,10H,4-7H2,1-3H3,(H,16,17)(H,19,20)/t8-,10-/m1/s1
InChIKeyDIWXMZOADACWBB-PSASIEDQSA-N
MW319.38 g/mol
LogP1.07
Rot. Bonds9

About (2R)-2-[[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-(carboxymethyl)amino]pentanoic acid

(2R)-2-[[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-(carboxymethyl)amino]pentanoic acid (PubChem CID 57060367) has the molecular formula C13H21NO6S and a molecular weight of 319.38 g/mol. Its IUPAC name is (2R)-2-[[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-(carboxymethyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-(carboxymethyl)amino]pentanoic acid
PubChem CID57060367
Molecular FormulaC13H21NO6S
Molecular Weight319.38 g/mol
Exact Mass319.11
IUPAC Name(2R)-2-[[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-(carboxymethyl)amino]pentanoic acid
SMILESCCC[C@H](C(=O)O)N(CC(=O)O)C(=O)[C@H](C)CSC(C)=O
InChIInChI=1S/C13H21NO6S/c1-4-5-10(13(19)20)14(6-11(16)17)12(18)8(2)7-21-9(3)15/h8,10H,4-7H2,1-3H3,(H,16,17)(H,19,20)/t8-,10-/m1/s1
InChIKeyDIWXMZOADACWBB-PSASIEDQSA-N
XLogP1.07
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-(carboxymethyl)amino]pentanoic acid?
The IUPAC name of (2R)-2-[[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-(carboxymethyl)amino]pentanoic acid (CID 57060367) is (2R)-2-[[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-(carboxymethyl)amino]pentanoic acid.
What is the SMILES notation for (2R)-2-[[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-(carboxymethyl)amino]pentanoic acid?
The canonical SMILES for (2R)-2-[[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-(carboxymethyl)amino]pentanoic acid is CCC[C@H](C(=O)O)N(CC(=O)O)C(=O)[C@H](C)CSC(C)=O.
What is the InChIKey of (2R)-2-[[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-(carboxymethyl)amino]pentanoic acid?
The InChIKey is DIWXMZOADACWBB-PSASIEDQSA-N. The full InChI is InChI=1S/C13H21NO6S/c1-4-5-10(13(19)20)14(6-11(16)17)12(18)8(2)7-21-9(3)15/h8,10H,4-7H2,1-3H3,(H,16,17)(H,19,20)/t8-,10-/m1/s1.
What are the key properties of (2R)-2-[[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-(carboxymethyl)amino]pentanoic acid?
(2R)-2-[[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-(carboxymethyl)amino]pentanoic acid has a molecular weight of 319.38 g/mol, XLogP of 1.07, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-(carboxymethyl)amino]pentanoic acid is sourced from PubChem (CID 57060367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).