(2R)-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoylamino]-3,3-dimethylbutanoic acid

C14H23N3O3S — CID 103927798

IUPAC(2R)-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoylamino]-3,3-dimethylbutanoic acid
SMILESCc1nc(C)c(C(C)NC(=O)N[C@@H](C(=O)O)C(C)(C)C)s1
InChIInChI=1S/C14H23N3O3S/c1-7-10(21-9(3)15-7)8(2)16-13(20)17-11(12(18)19)14(4,5)6/h8,11H,1-6H3,(H,18,19)(H2,16,17,20)/t8?,11-/m0/s1
InChIKeyRUOPTQXEBWTPPC-LYNSQETBSA-N
MW313.42 g/mol
LogP2.62
Rot. Bonds4

About (2R)-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoylamino]-3,3-dimethylbutanoic acid

(2R)-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoylamino]-3,3-dimethylbutanoic acid (PubChem CID 103927798) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is (2R)-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoylamino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoylamino]-3,3-dimethylbutanoic acid
PubChem CID103927798
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC Name(2R)-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoylamino]-3,3-dimethylbutanoic acid
SMILESCc1nc(C)c(C(C)NC(=O)N[C@@H](C(=O)O)C(C)(C)C)s1
InChIInChI=1S/C14H23N3O3S/c1-7-10(21-9(3)15-7)8(2)16-13(20)17-11(12(18)19)14(4,5)6/h8,11H,1-6H3,(H,18,19)(H2,16,17,20)/t8?,11-/m0/s1
InChIKeyRUOPTQXEBWTPPC-LYNSQETBSA-N
XLogP2.62
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoylamino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2R)-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoylamino]-3,3-dimethylbutanoic acid (CID 103927798) is (2R)-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoylamino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2R)-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoylamino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2R)-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoylamino]-3,3-dimethylbutanoic acid is Cc1nc(C)c(C(C)NC(=O)N[C@@H](C(=O)O)C(C)(C)C)s1.
What is the InChIKey of (2R)-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoylamino]-3,3-dimethylbutanoic acid?
The InChIKey is RUOPTQXEBWTPPC-LYNSQETBSA-N. The full InChI is InChI=1S/C14H23N3O3S/c1-7-10(21-9(3)15-7)8(2)16-13(20)17-11(12(18)19)14(4,5)6/h8,11H,1-6H3,(H,18,19)(H2,16,17,20)/t8?,11-/m0/s1.
What are the key properties of (2R)-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoylamino]-3,3-dimethylbutanoic acid?
(2R)-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoylamino]-3,3-dimethylbutanoic acid has a molecular weight of 313.42 g/mol, XLogP of 2.62, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoylamino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 103927798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).