4-[[2-(hydroxymethyl)spiro[3.3]heptan-2-yl]methylcarbamoylamino]-5-phenylpentanoic acid

C21H30N2O4 — CID 122027955

IUPAC4-[[2-(hydroxymethyl)spiro[3.3]heptan-2-yl]methylcarbamoylamino]-5-phenylpentanoic acid
SMILESO=C(O)CCC(Cc1ccccc1)NC(=O)NCC1(CO)CC2(CCC2)C1
InChIInChI=1S/C21H30N2O4/c24-15-21(12-20(13-21)9-4-10-20)14-22-19(27)23-17(7-8-18(25)26)11-16-5-2-1-3-6-16/h1-3,5-6,17,24H,4,7-15H2,(H,25,26)(H2,22,23,27)
InChIKeyCFIDEMXQHGBZKC-UHFFFAOYSA-N
MW374.48 g/mol
LogP2.70
Rot. Bonds9

About 4-[[2-(hydroxymethyl)spiro[3.3]heptan-2-yl]methylcarbamoylamino]-5-phenylpentanoic acid

4-[[2-(hydroxymethyl)spiro[3.3]heptan-2-yl]methylcarbamoylamino]-5-phenylpentanoic acid (PubChem CID 122027955) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is 4-[[2-(hydroxymethyl)spiro[3.3]heptan-2-yl]methylcarbamoylamino]-5-phenylpentanoic acid.

Molecular Properties

Compound Name4-[[2-(hydroxymethyl)spiro[3.3]heptan-2-yl]methylcarbamoylamino]-5-phenylpentanoic acid
PubChem CID122027955
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Name4-[[2-(hydroxymethyl)spiro[3.3]heptan-2-yl]methylcarbamoylamino]-5-phenylpentanoic acid
SMILESO=C(O)CCC(Cc1ccccc1)NC(=O)NCC1(CO)CC2(CCC2)C1
InChIInChI=1S/C21H30N2O4/c24-15-21(12-20(13-21)9-4-10-20)14-22-19(27)23-17(7-8-18(25)26)11-16-5-2-1-3-6-16/h1-3,5-6,17,24H,4,7-15H2,(H,25,26)(H2,22,23,27)
InChIKeyCFIDEMXQHGBZKC-UHFFFAOYSA-N
XLogP2.70
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 52.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[4-(hydroxymethyl)oxan-4-yl]methylcarbamoylamino]-5-phenylpentanoic acid
CID 122027630
4-[(1-cyclopropylcyclopropyl)methylcarbamoylamino]-5-phenylpentanoic acid
CID 122007668
4-[(1-methylcyclobutyl)carbamoylamino]-5-phenylpentanoic acid
CID 122028258
4-[(1-methylsulfonylcyclopropyl)methylcarbamoylamino]-5-phenylpentanoic acid
CID 122012564
4-[(2-hydroxy-3-phenylpropyl)carbamoylamino]-5-phenylpentanoic acid
CID 122027128
4-[[1-(hydroxymethyl)-2-phenylcyclopropyl]methylcarbamoylamino]-5-phenylpentanoic acid
CID 122027603
4-(1,3-dihydroxypropan-2-ylcarbamoylamino)-5-phenylpentanoic acid
CID 122028316
5-phenyl-4-(prop-2-ynylcarbamoylamino)pentanoic acid
CID 122027336
4-[[2-(hydroxymethyl)-1,3-dihydroinden-2-yl]carbamoylamino]-5-phenylpentanoic acid
CID 122027910
4-(3-fluorobutylcarbamoylamino)-5-phenylpentanoic acid
CID 122015478
4-[(1-cyclobutyl-3-hydroxypropan-2-yl)carbamoylamino]-5-phenylpentanoic acid
CID 122027588
5-phenyl-4-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid
CID 122012389

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(hydroxymethyl)spiro[3.3]heptan-2-yl]methylcarbamoylamino]-5-phenylpentanoic acid?
The IUPAC name of 4-[[2-(hydroxymethyl)spiro[3.3]heptan-2-yl]methylcarbamoylamino]-5-phenylpentanoic acid (CID 122027955) is 4-[[2-(hydroxymethyl)spiro[3.3]heptan-2-yl]methylcarbamoylamino]-5-phenylpentanoic acid.
What is the SMILES notation for 4-[[2-(hydroxymethyl)spiro[3.3]heptan-2-yl]methylcarbamoylamino]-5-phenylpentanoic acid?
The canonical SMILES for 4-[[2-(hydroxymethyl)spiro[3.3]heptan-2-yl]methylcarbamoylamino]-5-phenylpentanoic acid is O=C(O)CCC(Cc1ccccc1)NC(=O)NCC1(CO)CC2(CCC2)C1.
What is the InChIKey of 4-[[2-(hydroxymethyl)spiro[3.3]heptan-2-yl]methylcarbamoylamino]-5-phenylpentanoic acid?
The InChIKey is CFIDEMXQHGBZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4/c24-15-21(12-20(13-21)9-4-10-20)14-22-19(27)23-17(7-8-18(25)26)11-16-5-2-1-3-6-16/h1-3,5-6,17,24H,4,7-15H2,(H,25,26)(H2,22,23,27).
What are the key properties of 4-[[2-(hydroxymethyl)spiro[3.3]heptan-2-yl]methylcarbamoylamino]-5-phenylpentanoic acid?
4-[[2-(hydroxymethyl)spiro[3.3]heptan-2-yl]methylcarbamoylamino]-5-phenylpentanoic acid has a molecular weight of 374.48 g/mol, XLogP of 2.70, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(hydroxymethyl)spiro[3.3]heptan-2-yl]methylcarbamoylamino]-5-phenylpentanoic acid is sourced from PubChem (CID 122027955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).