4-[[methyl-[1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]ethyl]carbamoyl]amino]butanoic acid

C19H25N3O3S — CID 122023171

IUPAC4-[[methyl-[1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]ethyl]carbamoyl]amino]butanoic acid
SMILESCc1ccc(-c2nc(C)c(C(C)N(C)C(=O)NCCCC(=O)O)s2)cc1
InChIInChI=1S/C19H25N3O3S/c1-12-7-9-15(10-8-12)18-21-13(2)17(26-18)14(3)22(4)19(25)20-11-5-6-16(23)24/h7-10,14H,5-6,11H2,1-4H3,(H,20,25)(H,23,24)
InChIKeyLLKDHKRCKWNVMF-UHFFFAOYSA-N
MW375.49 g/mol
LogP3.99
Rot. Bonds7

About 4-[[methyl-[1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]ethyl]carbamoyl]amino]butanoic acid

4-[[methyl-[1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]ethyl]carbamoyl]amino]butanoic acid (PubChem CID 122023171) has the molecular formula C19H25N3O3S and a molecular weight of 375.49 g/mol. Its IUPAC name is 4-[[methyl-[1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]ethyl]carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[methyl-[1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]ethyl]carbamoyl]amino]butanoic acid
PubChem CID122023171
Molecular FormulaC19H25N3O3S
Molecular Weight375.49 g/mol
Exact Mass375.16
IUPAC Name4-[[methyl-[1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]ethyl]carbamoyl]amino]butanoic acid
SMILESCc1ccc(-c2nc(C)c(C(C)N(C)C(=O)NCCCC(=O)O)s2)cc1
InChIInChI=1S/C19H25N3O3S/c1-12-7-9-15(10-8-12)18-21-13(2)17(26-18)14(3)22(4)19(25)20-11-5-6-16(23)24/h7-10,14H,5-6,11H2,1-4H3,(H,20,25)(H,23,24)
InChIKeyLLKDHKRCKWNVMF-UHFFFAOYSA-N
XLogP3.99
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethylcarbamoylamino]butanoic acid
CID 122001200
4-[[methyl-[1-(4-methylphenyl)propan-2-yl]carbamoyl]amino]butanoic acid
CID 122023178
4-amino-N-methyl-N-[1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethyl]butanamide
CID 119893005
4-[[methyl(1-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid
CID 54981184
4-amino-3-methoxy-N-methyl-N-[1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethyl]butanamide;dihydrochloride
CID 120597190
2-(aminomethyl)-N-methyl-N-[1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethyl]-1,3-thiazole-4-carboxamide
CID 119892993
3-[2-(furan-2-yl)ethyl]-1-methyl-1-[1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]urea
CID 75514120
2-methyl-3-(methylamino)-N-[1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]ethyl]propanamide
CID 119779776
4-[[(2R)-2-(dimethylamino)-2-(4-methylphenyl)acetyl]amino]butanoic acid
CID 97269726
4-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]butanoic acid
CID 104553040
4-[2-(4-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]butanoic acid
CID 145363135
N-[1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-4-(methylamino)butanamide;hydrochloride
CID 119778537

Frequently Asked Questions

What is the IUPAC name of 4-[[methyl-[1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]ethyl]carbamoyl]amino]butanoic acid?
The IUPAC name of 4-[[methyl-[1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]ethyl]carbamoyl]amino]butanoic acid (CID 122023171) is 4-[[methyl-[1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]ethyl]carbamoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[methyl-[1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]ethyl]carbamoyl]amino]butanoic acid?
The canonical SMILES for 4-[[methyl-[1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]ethyl]carbamoyl]amino]butanoic acid is Cc1ccc(-c2nc(C)c(C(C)N(C)C(=O)NCCCC(=O)O)s2)cc1.
What is the InChIKey of 4-[[methyl-[1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]ethyl]carbamoyl]amino]butanoic acid?
The InChIKey is LLKDHKRCKWNVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3S/c1-12-7-9-15(10-8-12)18-21-13(2)17(26-18)14(3)22(4)19(25)20-11-5-6-16(23)24/h7-10,14H,5-6,11H2,1-4H3,(H,20,25)(H,23,24).
What are the key properties of 4-[[methyl-[1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]ethyl]carbamoyl]amino]butanoic acid?
4-[[methyl-[1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]ethyl]carbamoyl]amino]butanoic acid has a molecular weight of 375.49 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl-[1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]ethyl]carbamoyl]amino]butanoic acid is sourced from PubChem (CID 122023171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).