2-methyl-2-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]butanoic acid

C11H17N3O3S — CID 79801758

IUPAC2-methyl-2-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]butanoic acid
SMILESCCC(C)(NC(=O)N(C)Cc1cscn1)C(=O)O
InChIInChI=1S/C11H17N3O3S/c1-4-11(2,9(15)16)13-10(17)14(3)5-8-6-18-7-12-8/h6-7H,4-5H2,1-3H3,(H,13,17)(H,15,16)
InChIKeyKDHNMYIPCUJWOL-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.54
Rot. Bonds5

About 2-methyl-2-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]butanoic acid

2-methyl-2-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]butanoic acid (PubChem CID 79801758) has the molecular formula C11H17N3O3S and a molecular weight of 271.34 g/mol. Its IUPAC name is 2-methyl-2-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name2-methyl-2-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]butanoic acid
PubChem CID79801758
Molecular FormulaC11H17N3O3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC Name2-methyl-2-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]butanoic acid
SMILESCCC(C)(NC(=O)N(C)Cc1cscn1)C(=O)O
InChIInChI=1S/C11H17N3O3S/c1-4-11(2,9(15)16)13-10(17)14(3)5-8-6-18-7-12-8/h6-7H,4-5H2,1-3H3,(H,13,17)(H,15,16)
InChIKeyKDHNMYIPCUJWOL-UHFFFAOYSA-N
XLogP1.54
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 ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3,3,3-trifluoro-2-methyl-2-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]propanoic acid
CID 79801832
2-methyl-3-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]propanoic acid
CID 62669220
2-hydroxy-4-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]butanoic acid
CID 107839327
2-cyclopropyl-2-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]acetic acid
CID 55107585
2-(aminomethyl)-2-ethyl-N-methyl-N-(1,3-thiazol-4-ylmethyl)butanamide
CID 113308943
5-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]-5-oxopentanoic acid
CID 55011839
2,2,2-trifluoro-N-methyl-N-(1,3-thiazol-4-ylmethyl)acetamide
CID 62729172
N-methyl-N-(1,3-thiazol-4-ylmethyl)pyrrolidine-1-carboxamide
CID 115592952
(2R)-N-tert-butyl-2-[methyl(1,3-thiazol-4-ylmethyl)amino]propanamide
CID 94200145
(2R)-2-amino-N-methyl-N-(1,3-thiazol-4-ylmethyl)propanamide
CID 78974670
(2S)-2-amino-N-methyl-N-(1,3-thiazol-4-ylmethyl)pentanamide
CID 107569472
6-[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 55013273

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]butanoic acid?
The IUPAC name of 2-methyl-2-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]butanoic acid (CID 79801758) is 2-methyl-2-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]butanoic acid.
What is the SMILES notation for 2-methyl-2-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]butanoic acid?
The canonical SMILES for 2-methyl-2-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]butanoic acid is CCC(C)(NC(=O)N(C)Cc1cscn1)C(=O)O.
What is the InChIKey of 2-methyl-2-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]butanoic acid?
The InChIKey is KDHNMYIPCUJWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3S/c1-4-11(2,9(15)16)13-10(17)14(3)5-8-6-18-7-12-8/h6-7H,4-5H2,1-3H3,(H,13,17)(H,15,16).
What are the key properties of 2-methyl-2-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]butanoic acid?
2-methyl-2-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]butanoic acid has a molecular weight of 271.34 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]butanoic acid is sourced from PubChem (CID 79801758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).