5-phenyl-4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylcarbamoylamino)pentanoic acid

C20H25N3O4 — CID 122014529

IUPAC5-phenyl-4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylcarbamoylamino)pentanoic acid
SMILESO=C(O)CCC(Cc1ccccc1)NC(=O)NCc1noc2c1CCCC2
InChIInChI=1S/C20H25N3O4/c24-19(25)11-10-15(12-14-6-2-1-3-7-14)22-20(26)21-13-17-16-8-4-5-9-18(16)27-23-17/h1-3,6-7,15H,4-5,8-13H2,(H,24,25)(H2,21,22,26)
InChIKeyGSFYGDWCMMGQCI-UHFFFAOYSA-N
MW371.44 g/mol
LogP2.83
Rot. Bonds8

About 5-phenyl-4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylcarbamoylamino)pentanoic acid

5-phenyl-4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylcarbamoylamino)pentanoic acid (PubChem CID 122014529) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is 5-phenyl-4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylcarbamoylamino)pentanoic acid.

Molecular Properties

Compound Name5-phenyl-4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylcarbamoylamino)pentanoic acid
PubChem CID122014529
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name5-phenyl-4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylcarbamoylamino)pentanoic acid
SMILESO=C(O)CCC(Cc1ccccc1)NC(=O)NCc1noc2c1CCCC2
InChIInChI=1S/C20H25N3O4/c24-19(25)11-10-15(12-14-6-2-1-3-7-14)22-20(26)21-13-17-16-8-4-5-9-18(16)27-23-17/h1-3,6-7,15H,4-5,8-13H2,(H,24,25)(H2,21,22,26)
InChIKeyGSFYGDWCMMGQCI-UHFFFAOYSA-N
XLogP2.83
TPSA104.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3-methyl-2-pyridinyl)methylcarbamoylamino]-5-phenylpentanoic acid
CID 122000992
4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propylcarbamoylamino]-5-phenylpentanoic acid
CID 122007597
4-[(4-chloro-1-methylpyrazol-3-yl)methylcarbamoylamino]-5-phenylpentanoic acid
CID 122016344
4-[[4-(hydroxymethyl)oxan-4-yl]methylcarbamoylamino]-5-phenylpentanoic acid
CID 122027630
4-[(2-hydroxy-3-phenylpropyl)carbamoylamino]-5-phenylpentanoic acid
CID 122027128
4-[(2,5-difluorophenyl)methylcarbamoylamino]-5-phenylpentanoic acid
CID 122000989
4-[[1-(hydroxymethyl)-2-phenylcyclopropyl]methylcarbamoylamino]-5-phenylpentanoic acid
CID 122027603
4-[(2-methyl-4-pyridinyl)methylcarbamoylamino]-5-phenylpentanoic acid
CID 122016072
4-[(1-cyclopropylcyclopropyl)methylcarbamoylamino]-5-phenylpentanoic acid
CID 122007668
4-(1,3-dihydroxypropan-2-ylcarbamoylamino)-5-phenylpentanoic acid
CID 122028316
5-phenyl-4-(prop-2-ynylcarbamoylamino)pentanoic acid
CID 122027336
4-[[2-(hydroxymethyl)spiro[3.3]heptan-2-yl]methylcarbamoylamino]-5-phenylpentanoic acid
CID 122027955

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylcarbamoylamino)pentanoic acid?
The IUPAC name of 5-phenyl-4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylcarbamoylamino)pentanoic acid (CID 122014529) is 5-phenyl-4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylcarbamoylamino)pentanoic acid.
What is the SMILES notation for 5-phenyl-4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylcarbamoylamino)pentanoic acid?
The canonical SMILES for 5-phenyl-4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylcarbamoylamino)pentanoic acid is O=C(O)CCC(Cc1ccccc1)NC(=O)NCc1noc2c1CCCC2.
What is the InChIKey of 5-phenyl-4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylcarbamoylamino)pentanoic acid?
The InChIKey is GSFYGDWCMMGQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4/c24-19(25)11-10-15(12-14-6-2-1-3-7-14)22-20(26)21-13-17-16-8-4-5-9-18(16)27-23-17/h1-3,6-7,15H,4-5,8-13H2,(H,24,25)(H2,21,22,26).
What are the key properties of 5-phenyl-4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylcarbamoylamino)pentanoic acid?
5-phenyl-4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylcarbamoylamino)pentanoic acid has a molecular weight of 371.44 g/mol, XLogP of 2.83, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylcarbamoylamino)pentanoic acid is sourced from PubChem (CID 122014529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).