(2S)-4-methyl-2-[[(2R)-3-methyl-2-[[(4R)-1,3-thiazolidine-4-carbonyl]amino]butanoyl]amino]pentanoic acid

C15H27N3O4S — CID 131717387

IUPAC(2S)-4-methyl-2-[[(2R)-3-methyl-2-[[(4R)-1,3-thiazolidine-4-carbonyl]amino]butanoyl]amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](NC(=O)[C@@H]1CSCN1)C(C)C)C(=O)O
InChIInChI=1S/C15H27N3O4S/c1-8(2)5-10(15(21)22)17-14(20)12(9(3)4)18-13(19)11-6-23-7-16-11/h8-12,16H,5-7H2,1-4H3,(H,17,20)(H,18,19)(H,21,22)/t10-,11-,12+/m0/s1
InChIKeyMREZQTLCXUNJGP-SDDRHHMPSA-N
MW345.47 g/mol
LogP0.41
Rot. Bonds8

About (2S)-4-methyl-2-[[(2R)-3-methyl-2-[[(4R)-1,3-thiazolidine-4-carbonyl]amino]butanoyl]amino]pentanoic acid

(2S)-4-methyl-2-[[(2R)-3-methyl-2-[[(4R)-1,3-thiazolidine-4-carbonyl]amino]butanoyl]amino]pentanoic acid (PubChem CID 131717387) has the molecular formula C15H27N3O4S and a molecular weight of 345.47 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[(2R)-3-methyl-2-[[(4R)-1,3-thiazolidine-4-carbonyl]amino]butanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[[(2R)-3-methyl-2-[[(4R)-1,3-thiazolidine-4-carbonyl]amino]butanoyl]amino]pentanoic acid
PubChem CID131717387
Molecular FormulaC15H27N3O4S
Molecular Weight345.47 g/mol
Exact Mass345.17
IUPAC Name(2S)-4-methyl-2-[[(2R)-3-methyl-2-[[(4R)-1,3-thiazolidine-4-carbonyl]amino]butanoyl]amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](NC(=O)[C@@H]1CSCN1)C(C)C)C(=O)O
InChIInChI=1S/C15H27N3O4S/c1-8(2)5-10(15(21)22)17-14(20)12(9(3)4)18-13(19)11-6-23-7-16-11/h8-12,16H,5-7H2,1-4H3,(H,17,20)(H,18,19)(H,21,22)/t10-,11-,12+/m0/s1
InChIKeyMREZQTLCXUNJGP-SDDRHHMPSA-N
XLogP0.41
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 50.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[[(2R)-3-methyl-2-[[(4R)-1,3-thiazolidine-4-carbonyl]amino]butanoyl]amino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[[(2R)-3-methyl-2-[[(4R)-1,3-thiazolidine-4-carbonyl]amino]butanoyl]amino]pentanoic acid (CID 131717387) is (2S)-4-methyl-2-[[(2R)-3-methyl-2-[[(4R)-1,3-thiazolidine-4-carbonyl]amino]butanoyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[[(2R)-3-methyl-2-[[(4R)-1,3-thiazolidine-4-carbonyl]amino]butanoyl]amino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[[(2R)-3-methyl-2-[[(4R)-1,3-thiazolidine-4-carbonyl]amino]butanoyl]amino]pentanoic acid is CC(C)C[C@H](NC(=O)[C@H](NC(=O)[C@@H]1CSCN1)C(C)C)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-[[(2R)-3-methyl-2-[[(4R)-1,3-thiazolidine-4-carbonyl]amino]butanoyl]amino]pentanoic acid?
The InChIKey is MREZQTLCXUNJGP-SDDRHHMPSA-N. The full InChI is InChI=1S/C15H27N3O4S/c1-8(2)5-10(15(21)22)17-14(20)12(9(3)4)18-13(19)11-6-23-7-16-11/h8-12,16H,5-7H2,1-4H3,(H,17,20)(H,18,19)(H,21,22)/t10-,11-,12+/m0/s1.
What are the key properties of (2S)-4-methyl-2-[[(2R)-3-methyl-2-[[(4R)-1,3-thiazolidine-4-carbonyl]amino]butanoyl]amino]pentanoic acid?
(2S)-4-methyl-2-[[(2R)-3-methyl-2-[[(4R)-1,3-thiazolidine-4-carbonyl]amino]butanoyl]amino]pentanoic acid has a molecular weight of 345.47 g/mol, XLogP of 0.41, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[[(2R)-3-methyl-2-[[(4R)-1,3-thiazolidine-4-carbonyl]amino]butanoyl]amino]pentanoic acid is sourced from PubChem (CID 131717387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).