4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propylcarbamoylamino]-5-phenylpentanoic acid

C20H27N3O4 — CID 122007597

IUPAC4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propylcarbamoylamino]-5-phenylpentanoic acid
SMILESCc1noc(C)c1C(C)CNC(=O)NC(CCC(=O)O)Cc1ccccc1
InChIInChI=1S/C20H27N3O4/c1-13(19-14(2)23-27-15(19)3)12-21-20(26)22-17(9-10-18(24)25)11-16-7-5-4-6-8-16/h4-8,13,17H,9-12H2,1-3H3,(H,24,25)(H2,21,22,26)
InChIKeyKCDWUENUVSKHSW-UHFFFAOYSA-N
MW373.45 g/mol
LogP3.17
Rot. Bonds9

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

4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propylcarbamoylamino]-5-phenylpentanoic acid (PubChem CID 122007597) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propylcarbamoylamino]-5-phenylpentanoic acid.

Molecular Properties

Compound Name4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propylcarbamoylamino]-5-phenylpentanoic acid
PubChem CID122007597
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Name4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propylcarbamoylamino]-5-phenylpentanoic acid
SMILESCc1noc(C)c1C(C)CNC(=O)NC(CCC(=O)O)Cc1ccccc1
InChIInChI=1S/C20H27N3O4/c1-13(19-14(2)23-27-15(19)3)12-21-20(26)22-17(9-10-18(24)25)11-16-7-5-4-6-8-16/h4-8,13,17H,9-12H2,1-3H3,(H,24,25)(H2,21,22,26)
InChIKeyKCDWUENUVSKHSW-UHFFFAOYSA-N
XLogP3.17
TPSA104.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-phenyl-4-[2-(1,3-thiazol-2-yl)propylcarbamoylamino]pentanoic acid
CID 122009852
4-[(2-hydroxy-3-phenylpropyl)carbamoylamino]-5-phenylpentanoic acid
CID 122027128
4-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]-5-phenylpentanoic acid
CID 122001050
4-(3-fluorobutylcarbamoylamino)-5-phenylpentanoic acid
CID 122015478
5-phenyl-4-(prop-2-ynylcarbamoylamino)pentanoic acid
CID 122027336
4-[(2-methoxy-3,3-dimethylbutyl)carbamoylamino]-5-phenylpentanoic acid
CID 122028284
4-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]-5-phenylpentanoic acid
CID 122000939
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
5-phenyl-4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylcarbamoylamino)pentanoic acid
CID 122014529
4-(1,3-dihydroxypropan-2-ylcarbamoylamino)-5-phenylpentanoic acid
CID 122028316
1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-(1-hydroxy-3-phenylpropan-2-yl)urea
CID 111108502

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propylcarbamoylamino]-5-phenylpentanoic acid?
The IUPAC name of 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propylcarbamoylamino]-5-phenylpentanoic acid (CID 122007597) is 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propylcarbamoylamino]-5-phenylpentanoic acid.
What is the SMILES notation for 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propylcarbamoylamino]-5-phenylpentanoic acid?
The canonical SMILES for 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propylcarbamoylamino]-5-phenylpentanoic acid is Cc1noc(C)c1C(C)CNC(=O)NC(CCC(=O)O)Cc1ccccc1.
What is the InChIKey of 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propylcarbamoylamino]-5-phenylpentanoic acid?
The InChIKey is KCDWUENUVSKHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-13(19-14(2)23-27-15(19)3)12-21-20(26)22-17(9-10-18(24)25)11-16-7-5-4-6-8-16/h4-8,13,17H,9-12H2,1-3H3,(H,24,25)(H2,21,22,26).
What are the key properties of 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propylcarbamoylamino]-5-phenylpentanoic acid?
4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propylcarbamoylamino]-5-phenylpentanoic acid has a molecular weight of 373.45 g/mol, XLogP of 3.17, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propylcarbamoylamino]-5-phenylpentanoic acid is sourced from PubChem (CID 122007597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).