4-[(2,4-dimethyl-1,3-thiazol-5-yl)methylcarbamoylamino]-5-phenylpentanoic acid

C18H23N3O3S — CID 122003736

IUPAC4-[(2,4-dimethyl-1,3-thiazol-5-yl)methylcarbamoylamino]-5-phenylpentanoic acid
SMILESCc1nc(C)c(CNC(=O)NC(CCC(=O)O)Cc2ccccc2)s1
InChIInChI=1S/C18H23N3O3S/c1-12-16(25-13(2)20-12)11-19-18(24)21-15(8-9-17(22)23)10-14-6-4-3-5-7-14/h3-7,15H,8-11H2,1-2H3,(H,22,23)(H2,19,21,24)
InChIKeyXHPRNMXHFNRDNH-UHFFFAOYSA-N
MW361.47 g/mol
LogP3.04
Rot. Bonds8

About 4-[(2,4-dimethyl-1,3-thiazol-5-yl)methylcarbamoylamino]-5-phenylpentanoic acid

4-[(2,4-dimethyl-1,3-thiazol-5-yl)methylcarbamoylamino]-5-phenylpentanoic acid (PubChem CID 122003736) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is 4-[(2,4-dimethyl-1,3-thiazol-5-yl)methylcarbamoylamino]-5-phenylpentanoic acid.

Molecular Properties

Compound Name4-[(2,4-dimethyl-1,3-thiazol-5-yl)methylcarbamoylamino]-5-phenylpentanoic acid
PubChem CID122003736
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Name4-[(2,4-dimethyl-1,3-thiazol-5-yl)methylcarbamoylamino]-5-phenylpentanoic acid
SMILESCc1nc(C)c(CNC(=O)NC(CCC(=O)O)Cc2ccccc2)s1
InChIInChI=1S/C18H23N3O3S/c1-12-16(25-13(2)20-12)11-19-18(24)21-15(8-9-17(22)23)10-14-6-4-3-5-7-14/h3-7,15H,8-11H2,1-2H3,(H,22,23)(H2,19,21,24)
InChIKeyXHPRNMXHFNRDNH-UHFFFAOYSA-N
XLogP3.04
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]-5-phenylpentanoic acid
CID 122000939
4-[(2-methyl-4-pyridinyl)methylcarbamoylamino]-5-phenylpentanoic acid
CID 122016072
4-[(3-methyl-2-pyridinyl)methylcarbamoylamino]-5-phenylpentanoic acid
CID 122000992
2-amino-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-phenylpropanamide;dihydrochloride
CID 119891833
4-(3-fluorobutylcarbamoylamino)-5-phenylpentanoic acid
CID 122015478
4-[(1,5-dimethylpyrazol-4-yl)methylcarbamoylamino]-5-phenylpentanoic acid
CID 122008021
5-phenyl-4-(prop-2-ynylcarbamoylamino)pentanoic acid
CID 122027336
4-[(1-methylsulfonylcyclopropyl)methylcarbamoylamino]-5-phenylpentanoic acid
CID 122012564
4-[(2-hydroxy-3-phenylpropyl)carbamoylamino]-5-phenylpentanoic acid
CID 122027128
1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea
CID 96518518
4-[[1-(hydroxymethyl)-2-phenylcyclopropyl]methylcarbamoylamino]-5-phenylpentanoic acid
CID 122027603
4-[(2,5-difluorophenyl)methylcarbamoylamino]-5-phenylpentanoic acid
CID 122000989

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dimethyl-1,3-thiazol-5-yl)methylcarbamoylamino]-5-phenylpentanoic acid?
The IUPAC name of 4-[(2,4-dimethyl-1,3-thiazol-5-yl)methylcarbamoylamino]-5-phenylpentanoic acid (CID 122003736) is 4-[(2,4-dimethyl-1,3-thiazol-5-yl)methylcarbamoylamino]-5-phenylpentanoic acid.
What is the SMILES notation for 4-[(2,4-dimethyl-1,3-thiazol-5-yl)methylcarbamoylamino]-5-phenylpentanoic acid?
The canonical SMILES for 4-[(2,4-dimethyl-1,3-thiazol-5-yl)methylcarbamoylamino]-5-phenylpentanoic acid is Cc1nc(C)c(CNC(=O)NC(CCC(=O)O)Cc2ccccc2)s1.
What is the InChIKey of 4-[(2,4-dimethyl-1,3-thiazol-5-yl)methylcarbamoylamino]-5-phenylpentanoic acid?
The InChIKey is XHPRNMXHFNRDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-12-16(25-13(2)20-12)11-19-18(24)21-15(8-9-17(22)23)10-14-6-4-3-5-7-14/h3-7,15H,8-11H2,1-2H3,(H,22,23)(H2,19,21,24).
What are the key properties of 4-[(2,4-dimethyl-1,3-thiazol-5-yl)methylcarbamoylamino]-5-phenylpentanoic acid?
4-[(2,4-dimethyl-1,3-thiazol-5-yl)methylcarbamoylamino]-5-phenylpentanoic acid has a molecular weight of 361.47 g/mol, XLogP of 3.04, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dimethyl-1,3-thiazol-5-yl)methylcarbamoylamino]-5-phenylpentanoic acid is sourced from PubChem (CID 122003736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).