2-[1-[(6-amino-2-methylheptanoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid

C14H23N3O3S — CID 66379821

IUPAC2-[1-[(6-amino-2-methylheptanoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(N)CCCC(C)C(=O)NC(C)c1nc(C(=O)O)cs1
InChIInChI=1S/C14H23N3O3S/c1-8(5-4-6-9(2)15)12(18)16-10(3)13-17-11(7-21-13)14(19)20/h7-10H,4-6,15H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyWAAIHURSJPZPCU-UHFFFAOYSA-N
MW313.42 g/mol
LogP2.17
Rot. Bonds8

About 2-[1-[(6-amino-2-methylheptanoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid

2-[1-[(6-amino-2-methylheptanoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66379821) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is 2-[1-[(6-amino-2-methylheptanoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-[(6-amino-2-methylheptanoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66379821
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC Name2-[1-[(6-amino-2-methylheptanoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(N)CCCC(C)C(=O)NC(C)c1nc(C(=O)O)cs1
InChIInChI=1S/C14H23N3O3S/c1-8(5-4-6-9(2)15)12(18)16-10(3)13-17-11(7-21-13)14(19)20/h7-10H,4-6,15H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyWAAIHURSJPZPCU-UHFFFAOYSA-N
XLogP2.17
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[(2-amino-3,3-dimethylbutanoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 77135788
2-[(1S)-1-[[2-[(1S)-1-aminoethyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid;hydrochloride
CID 16720895
2-[1-(hexan-2-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372431
2-[1-(prop-2-enoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66379617
2-[1-[(2-ethoxyacetyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66379813
2-[1-(methylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 105442108
2-[1-(prop-2-enylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373884
2-[1-[3-(ethylamino)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66379246
2-[1-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372952
2-[1-(pent-4-enylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 114264989
2-[1-(pentan-2-ylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 107886517
2-[1-(thiadiazole-5-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66378842

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(6-amino-2-methylheptanoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[1-[(6-amino-2-methylheptanoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid (CID 66379821) is 2-[1-[(6-amino-2-methylheptanoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[1-[(6-amino-2-methylheptanoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[1-[(6-amino-2-methylheptanoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid is CC(N)CCCC(C)C(=O)NC(C)c1nc(C(=O)O)cs1.
What is the InChIKey of 2-[1-[(6-amino-2-methylheptanoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is WAAIHURSJPZPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3S/c1-8(5-4-6-9(2)15)12(18)16-10(3)13-17-11(7-21-13)14(19)20/h7-10H,4-6,15H2,1-3H3,(H,16,18)(H,19,20).
What are the key properties of 2-[1-[(6-amino-2-methylheptanoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid?
2-[1-[(6-amino-2-methylheptanoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 313.42 g/mol, XLogP of 2.17, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(6-amino-2-methylheptanoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66379821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).