5-methoxy-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]pentanoic acid

C12H19N3O4S — CID 81081279

IUPAC5-methoxy-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]pentanoic acid
SMILESCOCCCC(NC(=O)NCc1scnc1C)C(=O)O
InChIInChI=1S/C12H19N3O4S/c1-8-10(20-7-14-8)6-13-12(18)15-9(11(16)17)4-3-5-19-2/h7,9H,3-6H2,1-2H3,(H,16,17)(H2,13,15,18)
InChIKeyKHOVQKBFNACGHV-UHFFFAOYSA-N
MW301.37 g/mol
LogP1.13
Rot. Bonds8

About 5-methoxy-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]pentanoic acid

5-methoxy-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]pentanoic acid (PubChem CID 81081279) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is 5-methoxy-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]pentanoic acid.

Molecular Properties

Compound Name5-methoxy-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]pentanoic acid
PubChem CID81081279
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Name5-methoxy-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]pentanoic acid
SMILESCOCCCC(NC(=O)NCc1scnc1C)C(=O)O
InChIInChI=1S/C12H19N3O4S/c1-8-10(20-7-14-8)6-13-12(18)15-9(11(16)17)4-3-5-19-2/h7,9H,3-6H2,1-2H3,(H,16,17)(H2,13,15,18)
InChIKeyKHOVQKBFNACGHV-UHFFFAOYSA-N
XLogP1.13
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-hydroxy-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]propanoic acid
CID 63283721
5-methoxy-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]pentanoic acid
CID 81085401
5-methoxy-2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]pentanoic acid
CID 81082251
2-(1H-imidazol-5-ylmethylcarbamoylamino)-5-methoxypentanoic acid
CID 81081195
5-methoxy-2-[(1-methylpyrazol-4-yl)methylcarbamoylamino]pentanoic acid
CID 81084970
(2S)-2-hydroxy-4-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid
CID 107839922
1-[(1R)-3-hydroxy-1-phenylpropyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea
CID 111455236
2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methylamino]-3-oxopropanoic acid
CID 114898424
1-(3-methoxypropyl)-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 110976101
N-[(4-methyl-1,3-thiazol-5-yl)methyl]propanamide
CID 63373165
5-methoxy-2-(thiadiazole-4-carbonylamino)pentanoic acid
CID 81076497
1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-propylurea
CID 115612251

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]pentanoic acid?
The IUPAC name of 5-methoxy-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]pentanoic acid (CID 81081279) is 5-methoxy-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]pentanoic acid.
What is the SMILES notation for 5-methoxy-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]pentanoic acid?
The canonical SMILES for 5-methoxy-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]pentanoic acid is COCCCC(NC(=O)NCc1scnc1C)C(=O)O.
What is the InChIKey of 5-methoxy-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]pentanoic acid?
The InChIKey is KHOVQKBFNACGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-8-10(20-7-14-8)6-13-12(18)15-9(11(16)17)4-3-5-19-2/h7,9H,3-6H2,1-2H3,(H,16,17)(H2,13,15,18).
What are the key properties of 5-methoxy-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]pentanoic acid?
5-methoxy-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]pentanoic acid has a molecular weight of 301.37 g/mol, XLogP of 1.13, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]pentanoic acid is sourced from PubChem (CID 81081279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).