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

C17H21N3O3S — CID 122000939

IUPAC4-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]-5-phenylpentanoic acid
SMILESCc1ncsc1CNC(=O)NC(CCC(=O)O)Cc1ccccc1
InChIInChI=1S/C17H21N3O3S/c1-12-15(24-11-19-12)10-18-17(23)20-14(7-8-16(21)22)9-13-5-3-2-4-6-13/h2-6,11,14H,7-10H2,1H3,(H,21,22)(H2,18,20,23)
InChIKeyNDRKWEQGNYZBHX-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.73
Rot. Bonds8

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

4-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]-5-phenylpentanoic acid (PubChem CID 122000939) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 4-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]-5-phenylpentanoic acid.

Molecular Properties

Compound Name4-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]-5-phenylpentanoic acid
PubChem CID122000939
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name4-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]-5-phenylpentanoic acid
SMILESCc1ncsc1CNC(=O)NC(CCC(=O)O)Cc1ccccc1
InChIInChI=1S/C17H21N3O3S/c1-12-15(24-11-19-12)10-18-17(23)20-14(7-8-16(21)22)9-13-5-3-2-4-6-13/h2-6,11,14H,7-10H2,1H3,(H,21,22)(H2,18,20,23)
InChIKeyNDRKWEQGNYZBHX-UHFFFAOYSA-N
XLogP2.73
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2,4-dimethyl-1,3-thiazol-5-yl)methylcarbamoylamino]-5-phenylpentanoic acid
CID 122003736
4-[(2-methyl-4-pyridinyl)methylcarbamoylamino]-5-phenylpentanoic acid
CID 122016072
4-[(3-methyl-2-pyridinyl)methylcarbamoylamino]-5-phenylpentanoic acid
CID 122000992
1-[(1R)-3-hydroxy-1-phenylpropyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea
CID 111455236
5-phenyl-4-[(5-propan-2-yl-1,3-thiazol-4-yl)carbamoylamino]pentanoic acid
CID 122093742
4-[[1-(hydroxymethyl)-2-phenylcyclopropyl]methylcarbamoylamino]-5-phenylpentanoic acid
CID 122027603
5-phenyl-4-[2-(1,3-thiazol-2-yl)propylcarbamoylamino]pentanoic acid
CID 122009852
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
4-[(2,5-difluorophenyl)methylcarbamoylamino]-5-phenylpentanoic acid
CID 122000989

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]-5-phenylpentanoic acid?
The IUPAC name of 4-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]-5-phenylpentanoic acid (CID 122000939) is 4-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]-5-phenylpentanoic acid.
What is the SMILES notation for 4-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]-5-phenylpentanoic acid?
The canonical SMILES for 4-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]-5-phenylpentanoic acid is Cc1ncsc1CNC(=O)NC(CCC(=O)O)Cc1ccccc1.
What is the InChIKey of 4-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]-5-phenylpentanoic acid?
The InChIKey is NDRKWEQGNYZBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-12-15(24-11-19-12)10-18-17(23)20-14(7-8-16(21)22)9-13-5-3-2-4-6-13/h2-6,11,14H,7-10H2,1H3,(H,21,22)(H2,18,20,23).
What are the key properties of 4-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]-5-phenylpentanoic acid?
4-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]-5-phenylpentanoic acid has a molecular weight of 347.44 g/mol, XLogP of 2.73, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]-5-phenylpentanoic acid is sourced from PubChem (CID 122000939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).