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

C14H23N3O3S — CID 65287409

IUPAC2-methyl-6-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoylamino]heptanoic acid
SMILESCc1nc(CNC(=O)NC(C)CCCC(C)C(=O)O)cs1
InChIInChI=1S/C14H23N3O3S/c1-9(13(18)19)5-4-6-10(2)16-14(20)15-7-12-8-21-11(3)17-12/h8-10H,4-7H2,1-3H3,(H,18,19)(H2,15,16,20)
InChIKeyDWKQOQNEHKMODU-UHFFFAOYSA-N
MW313.42 g/mol
LogP2.53
Rot. Bonds8

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

2-methyl-6-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoylamino]heptanoic acid (PubChem CID 65287409) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is 2-methyl-6-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoylamino]heptanoic acid.

Molecular Properties

Compound Name2-methyl-6-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoylamino]heptanoic acid
PubChem CID65287409
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC Name2-methyl-6-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoylamino]heptanoic acid
SMILESCc1nc(CNC(=O)NC(C)CCCC(C)C(=O)O)cs1
InChIInChI=1S/C14H23N3O3S/c1-9(13(18)19)5-4-6-10(2)16-14(20)15-7-12-8-21-11(3)17-12/h8-10H,4-7H2,1-3H3,(H,18,19)(H2,15,16,20)
InChIKeyDWKQOQNEHKMODU-UHFFFAOYSA-N
XLogP2.53
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-6-(pyridin-2-ylmethylcarbamoylamino)heptanoic acid
CID 65289685
2-methyl-6-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]heptanoic acid
CID 106382835
(2S)-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]hexanoic acid
CID 106038811
3-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoylamino]-5-oxopentanoic acid
CID 62963975
2-methyl-6-(1H-pyrazol-4-ylmethylcarbamoylamino)heptanoic acid
CID 65287655
4-hydroxy-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]butanoic acid
CID 106038221
(2R)-3-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylamino]butanoic acid
CID 28819853
1-butyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
CID 47237480
1-[(2R)-2-(dimethylamino)propyl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
CID 95134341
2-bromo-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propanamide
CID 108760194
2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]propanoic acid
CID 106035939
6-[(4-bromo-1,3-thiazol-2-yl)amino]-2-methylheptanoic acid
CID 79399334

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoylamino]heptanoic acid?
The IUPAC name of 2-methyl-6-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoylamino]heptanoic acid (CID 65287409) is 2-methyl-6-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoylamino]heptanoic acid.
What is the SMILES notation for 2-methyl-6-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoylamino]heptanoic acid?
The canonical SMILES for 2-methyl-6-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoylamino]heptanoic acid is Cc1nc(CNC(=O)NC(C)CCCC(C)C(=O)O)cs1.
What is the InChIKey of 2-methyl-6-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoylamino]heptanoic acid?
The InChIKey is DWKQOQNEHKMODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3S/c1-9(13(18)19)5-4-6-10(2)16-14(20)15-7-12-8-21-11(3)17-12/h8-10H,4-7H2,1-3H3,(H,18,19)(H2,15,16,20).
What are the key properties of 2-methyl-6-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoylamino]heptanoic acid?
2-methyl-6-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoylamino]heptanoic acid has a molecular weight of 313.42 g/mol, XLogP of 2.53, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoylamino]heptanoic acid is sourced from PubChem (CID 65287409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).