2-methyl-6-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]heptanoic acid

C13H21N3O4S — CID 106382835

IUPAC2-methyl-6-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]heptanoic acid
SMILESCC(CCCC(C)C(=O)O)NC(=O)NCc1csc(=O)[nH]1
InChIInChI=1S/C13H21N3O4S/c1-8(11(17)18)4-3-5-9(2)15-12(19)14-6-10-7-21-13(20)16-10/h7-9H,3-6H2,1-2H3,(H,16,20)(H,17,18)(H2,14,15,19)
InChIKeyJYUOKSGMYXRHBE-UHFFFAOYSA-N
MW315.40 g/mol
LogP1.52
Rot. Bonds8

About 2-methyl-6-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]heptanoic acid

2-methyl-6-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]heptanoic acid (PubChem CID 106382835) has the molecular formula C13H21N3O4S and a molecular weight of 315.40 g/mol. Its IUPAC name is 2-methyl-6-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]heptanoic acid.

Molecular Properties

Compound Name2-methyl-6-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]heptanoic acid
PubChem CID106382835
Molecular FormulaC13H21N3O4S
Molecular Weight315.40 g/mol
Exact Mass315.13
IUPAC Name2-methyl-6-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]heptanoic acid
SMILESCC(CCCC(C)C(=O)O)NC(=O)NCc1csc(=O)[nH]1
InChIInChI=1S/C13H21N3O4S/c1-8(11(17)18)4-3-5-9(2)15-12(19)14-6-10-7-21-13(20)16-10/h7-9H,3-6H2,1-2H3,(H,16,20)(H,17,18)(H2,14,15,19)
InChIKeyJYUOKSGMYXRHBE-UHFFFAOYSA-N
XLogP1.52
TPSA111.29 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 51.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]pentanoic acid
CID 106382853
(2R)-4-methylsulfanyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]butanoic acid
CID 114181716
2-methyl-6-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoylamino]heptanoic acid
CID 65287409
4,4-dimethyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]pentanoic acid
CID 106382771
2-[[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]methyl]pentanoic acid
CID 106382868
2-methyl-6-(1H-pyrazol-4-ylmethylcarbamoylamino)heptanoic acid
CID 65287655
2-methyl-6-(pyridin-2-ylmethylcarbamoylamino)heptanoic acid
CID 65289685
2,2,3-trimethyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]butanoic acid
CID 106382833
3-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl-propan-2-ylamino]propanoic acid
CID 106382965
(2S)-2-amino-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]butanamide
CID 106381235
2-[2-methylpropyl-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl]amino]acetic acid
CID 106382782
2-methyl-6-(thiophene-2-carbonylamino)heptanoic acid
CID 65285828

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]heptanoic acid?
The IUPAC name of 2-methyl-6-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]heptanoic acid (CID 106382835) is 2-methyl-6-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]heptanoic acid.
What is the SMILES notation for 2-methyl-6-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]heptanoic acid?
The canonical SMILES for 2-methyl-6-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]heptanoic acid is CC(CCCC(C)C(=O)O)NC(=O)NCc1csc(=O)[nH]1.
What is the InChIKey of 2-methyl-6-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]heptanoic acid?
The InChIKey is JYUOKSGMYXRHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-8(11(17)18)4-3-5-9(2)15-12(19)14-6-10-7-21-13(20)16-10/h7-9H,3-6H2,1-2H3,(H,16,20)(H,17,18)(H2,14,15,19).
What are the key properties of 2-methyl-6-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]heptanoic acid?
2-methyl-6-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]heptanoic acid has a molecular weight of 315.40 g/mol, XLogP of 1.52, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]heptanoic acid is sourced from PubChem (CID 106382835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).