4-[[4-(hydroxymethyl)oxan-4-yl]methylcarbamoylamino]-5-phenylpentanoic acid

C19H28N2O5 — CID 122027630

IUPAC4-[[4-(hydroxymethyl)oxan-4-yl]methylcarbamoylamino]-5-phenylpentanoic acid
SMILESO=C(O)CCC(Cc1ccccc1)NC(=O)NCC1(CO)CCOCC1
InChIInChI=1S/C19H28N2O5/c22-14-19(8-10-26-11-9-19)13-20-18(25)21-16(6-7-17(23)24)12-15-4-2-1-3-5-15/h1-5,16,22H,6-14H2,(H,23,24)(H2,20,21,25)
InChIKeyDNKASRRUJVXXDS-UHFFFAOYSA-N
MW364.44 g/mol
LogP1.55
Rot. Bonds9

About 4-[[4-(hydroxymethyl)oxan-4-yl]methylcarbamoylamino]-5-phenylpentanoic acid

4-[[4-(hydroxymethyl)oxan-4-yl]methylcarbamoylamino]-5-phenylpentanoic acid (PubChem CID 122027630) has the molecular formula C19H28N2O5 and a molecular weight of 364.44 g/mol. Its IUPAC name is 4-[[4-(hydroxymethyl)oxan-4-yl]methylcarbamoylamino]-5-phenylpentanoic acid.

Molecular Properties

Compound Name4-[[4-(hydroxymethyl)oxan-4-yl]methylcarbamoylamino]-5-phenylpentanoic acid
PubChem CID122027630
Molecular FormulaC19H28N2O5
Molecular Weight364.44 g/mol
Exact Mass364.20
IUPAC Name4-[[4-(hydroxymethyl)oxan-4-yl]methylcarbamoylamino]-5-phenylpentanoic acid
SMILESO=C(O)CCC(Cc1ccccc1)NC(=O)NCC1(CO)CCOCC1
InChIInChI=1S/C19H28N2O5/c22-14-19(8-10-26-11-9-19)13-20-18(25)21-16(6-7-17(23)24)12-15-4-2-1-3-5-15/h1-5,16,22H,6-14H2,(H,23,24)(H2,20,21,25)
InChIKeyDNKASRRUJVXXDS-UHFFFAOYSA-N
XLogP1.55
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 51.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[2-(hydroxymethyl)spiro[3.3]heptan-2-yl]methylcarbamoylamino]-5-phenylpentanoic acid
CID 122027955
4-[(1-cyclopropylcyclopropyl)methylcarbamoylamino]-5-phenylpentanoic acid
CID 122007668
4-[(1-methylsulfonylcyclopropyl)methylcarbamoylamino]-5-phenylpentanoic acid
CID 122012564
4-[[1-(hydroxymethyl)-2-phenylcyclopropyl]methylcarbamoylamino]-5-phenylpentanoic acid
CID 122027603
4-(1,3-dihydroxypropan-2-ylcarbamoylamino)-5-phenylpentanoic acid
CID 122028316
4-[(2-hydroxy-3-phenylpropyl)carbamoylamino]-5-phenylpentanoic acid
CID 122027128
5-phenyl-4-(prop-2-ynylcarbamoylamino)pentanoic acid
CID 122027336
4-[(1-methylcyclobutyl)carbamoylamino]-5-phenylpentanoic acid
CID 122028258
4-[(2,3-dimethyloxolan-3-yl)carbamoylamino]-5-phenylpentanoic acid
CID 122028162
4-[[2-(hydroxymethyl)-1,3-dihydroinden-2-yl]carbamoylamino]-5-phenylpentanoic acid
CID 122027910
4-[(3-cyclopropyl-7-oxa-2-azaspiro[3.5]nonane-2-carbonyl)amino]-5-phenylpentanoic acid
CID 122027524
4-(3-fluorobutylcarbamoylamino)-5-phenylpentanoic acid
CID 122015478

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(hydroxymethyl)oxan-4-yl]methylcarbamoylamino]-5-phenylpentanoic acid?
The IUPAC name of 4-[[4-(hydroxymethyl)oxan-4-yl]methylcarbamoylamino]-5-phenylpentanoic acid (CID 122027630) is 4-[[4-(hydroxymethyl)oxan-4-yl]methylcarbamoylamino]-5-phenylpentanoic acid.
What is the SMILES notation for 4-[[4-(hydroxymethyl)oxan-4-yl]methylcarbamoylamino]-5-phenylpentanoic acid?
The canonical SMILES for 4-[[4-(hydroxymethyl)oxan-4-yl]methylcarbamoylamino]-5-phenylpentanoic acid is O=C(O)CCC(Cc1ccccc1)NC(=O)NCC1(CO)CCOCC1.
What is the InChIKey of 4-[[4-(hydroxymethyl)oxan-4-yl]methylcarbamoylamino]-5-phenylpentanoic acid?
The InChIKey is DNKASRRUJVXXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O5/c22-14-19(8-10-26-11-9-19)13-20-18(25)21-16(6-7-17(23)24)12-15-4-2-1-3-5-15/h1-5,16,22H,6-14H2,(H,23,24)(H2,20,21,25).
What are the key properties of 4-[[4-(hydroxymethyl)oxan-4-yl]methylcarbamoylamino]-5-phenylpentanoic acid?
4-[[4-(hydroxymethyl)oxan-4-yl]methylcarbamoylamino]-5-phenylpentanoic acid has a molecular weight of 364.44 g/mol, XLogP of 1.55, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(hydroxymethyl)oxan-4-yl]methylcarbamoylamino]-5-phenylpentanoic acid is sourced from PubChem (CID 122027630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).