4-methyl-4-[[4-(4-methyl-1,3-thiazol-2-yl)phenyl]carbamoylamino]pentanoic acid

C17H21N3O3S — CID 122078725

IUPAC4-methyl-4-[[4-(4-methyl-1,3-thiazol-2-yl)phenyl]carbamoylamino]pentanoic acid
SMILESCc1csc(-c2ccc(NC(=O)NC(C)(C)CCC(=O)O)cc2)n1
InChIInChI=1S/C17H21N3O3S/c1-11-10-24-15(18-11)12-4-6-13(7-5-12)19-16(23)20-17(2,3)9-8-14(21)22/h4-7,10H,8-9H2,1-3H3,(H,21,22)(H2,19,20,23)
InChIKeyZWEXWQYGEFZVRR-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.88
Rot. Bonds6

About 4-methyl-4-[[4-(4-methyl-1,3-thiazol-2-yl)phenyl]carbamoylamino]pentanoic acid

4-methyl-4-[[4-(4-methyl-1,3-thiazol-2-yl)phenyl]carbamoylamino]pentanoic acid (PubChem CID 122078725) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 4-methyl-4-[[4-(4-methyl-1,3-thiazol-2-yl)phenyl]carbamoylamino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-4-[[4-(4-methyl-1,3-thiazol-2-yl)phenyl]carbamoylamino]pentanoic acid
PubChem CID122078725
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name4-methyl-4-[[4-(4-methyl-1,3-thiazol-2-yl)phenyl]carbamoylamino]pentanoic acid
SMILESCc1csc(-c2ccc(NC(=O)NC(C)(C)CCC(=O)O)cc2)n1
InChIInChI=1S/C17H21N3O3S/c1-11-10-24-15(18-11)12-4-6-13(7-5-12)19-16(23)20-17(2,3)9-8-14(21)22/h4-7,10H,8-9H2,1-3H3,(H,21,22)(H2,19,20,23)
InChIKeyZWEXWQYGEFZVRR-UHFFFAOYSA-N
XLogP3.88
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-4-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]pentanoic acid
CID 62050023
4-[(4-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 62043312
4-methyl-4-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamoylamino]pentanoic acid
CID 122078908
4-methyl-4-[(4-propan-2-ylphenyl)carbamoylamino]pentanoic acid
CID 62050370
4-methyl-4-[[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]carbamoylamino]pentanoic acid
CID 122089266
4-[(4-cyanophenyl)carbamoylamino]-4-methylpentanoic acid
CID 62043313
4-[[4-(3-methoxy-3-oxopropyl)phenyl]carbamoylamino]-4-methylpentanoic acid
CID 122079578
1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[4-(4-methyl-1,3-thiazol-2-yl)phenyl]urea
CID 75434300
4-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamoylamino]-4-methylpentanoic acid
CID 122074383
4-methyl-4-[[2-(4-methylanilino)-2-oxoacetyl]amino]pentanoic acid
CID 62041566
1-(4-hydroxy-2-methylbutan-2-yl)-3-[4-(1,3-thiazol-2-yl)phenyl]urea
CID 111754482
4-[[4-(cyclopentylcarbamoyl)phenyl]carbamoylamino]-4-methylpentanoic acid
CID 122076790

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[[4-(4-methyl-1,3-thiazol-2-yl)phenyl]carbamoylamino]pentanoic acid?
The IUPAC name of 4-methyl-4-[[4-(4-methyl-1,3-thiazol-2-yl)phenyl]carbamoylamino]pentanoic acid (CID 122078725) is 4-methyl-4-[[4-(4-methyl-1,3-thiazol-2-yl)phenyl]carbamoylamino]pentanoic acid.
What is the SMILES notation for 4-methyl-4-[[4-(4-methyl-1,3-thiazol-2-yl)phenyl]carbamoylamino]pentanoic acid?
The canonical SMILES for 4-methyl-4-[[4-(4-methyl-1,3-thiazol-2-yl)phenyl]carbamoylamino]pentanoic acid is Cc1csc(-c2ccc(NC(=O)NC(C)(C)CCC(=O)O)cc2)n1.
What is the InChIKey of 4-methyl-4-[[4-(4-methyl-1,3-thiazol-2-yl)phenyl]carbamoylamino]pentanoic acid?
The InChIKey is ZWEXWQYGEFZVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-11-10-24-15(18-11)12-4-6-13(7-5-12)19-16(23)20-17(2,3)9-8-14(21)22/h4-7,10H,8-9H2,1-3H3,(H,21,22)(H2,19,20,23).
What are the key properties of 4-methyl-4-[[4-(4-methyl-1,3-thiazol-2-yl)phenyl]carbamoylamino]pentanoic acid?
4-methyl-4-[[4-(4-methyl-1,3-thiazol-2-yl)phenyl]carbamoylamino]pentanoic acid has a molecular weight of 347.44 g/mol, XLogP of 3.88, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[[4-(4-methyl-1,3-thiazol-2-yl)phenyl]carbamoylamino]pentanoic acid is sourced from PubChem (CID 122078725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).