(2R)-2-amino-3-methyl-3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylbutanoic acid

C11H17N3O3S2 — CID 106442737

IUPAC(2R)-2-amino-3-methyl-3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylbutanoic acid
SMILESCc1csc(NC(=O)CSC(C)(C)[C@H](N)C(=O)O)n1
InChIInChI=1S/C11H17N3O3S2/c1-6-4-18-10(13-6)14-7(15)5-19-11(2,3)8(12)9(16)17/h4,8H,5,12H2,1-3H3,(H,16,17)(H,13,14,15)/t8-/m1/s1
InChIKeyUXNAOCYPQRITHD-MRVPVSSYSA-N
MW303.41 g/mol
LogP1.31
Rot. Bonds6

About (2R)-2-amino-3-methyl-3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylbutanoic acid

(2R)-2-amino-3-methyl-3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylbutanoic acid (PubChem CID 106442737) has the molecular formula C11H17N3O3S2 and a molecular weight of 303.41 g/mol. Its IUPAC name is (2R)-2-amino-3-methyl-3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-methyl-3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylbutanoic acid
PubChem CID106442737
Molecular FormulaC11H17N3O3S2
Molecular Weight303.41 g/mol
Exact Mass303.07
IUPAC Name(2R)-2-amino-3-methyl-3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylbutanoic acid
SMILESCc1csc(NC(=O)CSC(C)(C)[C@H](N)C(=O)O)n1
InChIInChI=1S/C11H17N3O3S2/c1-6-4-18-10(13-6)14-7(15)5-19-11(2,3)8(12)9(16)17/h4,8H,5,12H2,1-3H3,(H,16,17)(H,13,14,15)/t8-/m1/s1
InChIKeyUXNAOCYPQRITHD-MRVPVSSYSA-N
XLogP1.31
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-methyl-3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylbutanoic acid?
The IUPAC name of (2R)-2-amino-3-methyl-3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylbutanoic acid (CID 106442737) is (2R)-2-amino-3-methyl-3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-amino-3-methyl-3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylbutanoic acid?
The canonical SMILES for (2R)-2-amino-3-methyl-3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylbutanoic acid is Cc1csc(NC(=O)CSC(C)(C)[C@H](N)C(=O)O)n1.
What is the InChIKey of (2R)-2-amino-3-methyl-3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylbutanoic acid?
The InChIKey is UXNAOCYPQRITHD-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H17N3O3S2/c1-6-4-18-10(13-6)14-7(15)5-19-11(2,3)8(12)9(16)17/h4,8H,5,12H2,1-3H3,(H,16,17)(H,13,14,15)/t8-/m1/s1.
What are the key properties of (2R)-2-amino-3-methyl-3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylbutanoic acid?
(2R)-2-amino-3-methyl-3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylbutanoic acid has a molecular weight of 303.41 g/mol, XLogP of 1.31, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-methyl-3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylbutanoic acid is sourced from PubChem (CID 106442737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).