(2S)-3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoic acid

C11H17N3O3S — CID 59721292

IUPAC(2S)-3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoic acid
SMILESCC(C)[C@H](NC(=O)N(C)Cc1cncs1)C(=O)O
InChIInChI=1S/C11H17N3O3S/c1-7(2)9(10(15)16)13-11(17)14(3)5-8-4-12-6-18-8/h4,6-7,9H,5H2,1-3H3,(H,13,17)(H,15,16)/t9-/m0/s1
InChIKeyHVAIJCLLJHRPBP-VIFPVBQESA-N
MW271.34 g/mol
LogP1.39
Rot. Bonds5

About (2S)-3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoic acid

(2S)-3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoic acid (PubChem CID 59721292) has the molecular formula C11H17N3O3S and a molecular weight of 271.34 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoic acid
PubChem CID59721292
Molecular FormulaC11H17N3O3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC Name(2S)-3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoic acid
SMILESCC(C)[C@H](NC(=O)N(C)Cc1cncs1)C(=O)O
InChIInChI=1S/C11H17N3O3S/c1-7(2)9(10(15)16)13-11(17)14(3)5-8-4-12-6-18-8/h4,6-7,9H,5H2,1-3H3,(H,13,17)(H,15,16)/t9-/m0/s1
InChIKeyHVAIJCLLJHRPBP-VIFPVBQESA-N
XLogP1.39
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoic acid (CID 59721292) is (2S)-3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoic acid is CC(C)[C@H](NC(=O)N(C)Cc1cncs1)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoic acid?
The InChIKey is HVAIJCLLJHRPBP-VIFPVBQESA-N. The full InChI is InChI=1S/C11H17N3O3S/c1-7(2)9(10(15)16)13-11(17)14(3)5-8-4-12-6-18-8/h4,6-7,9H,5H2,1-3H3,(H,13,17)(H,15,16)/t9-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoic acid?
(2S)-3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoic acid has a molecular weight of 271.34 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoic acid is sourced from PubChem (CID 59721292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).