2-[4-[amino(phenyl)methoxy]carbonyl-8-phenyl-1-thia-3,8-diazaspiro[4.5]decan-2-yl]acetic acid

C23H27N3O4S — CID 70574848

IUPAC2-[4-[amino(phenyl)methoxy]carbonyl-8-phenyl-1-thia-3,8-diazaspiro[4.5]decan-2-yl]acetic acid
SMILESNC(OC(=O)C1NC(CC(=O)O)SC12CCN(c1ccccc1)CC2)c1ccccc1
InChIInChI=1S/C23H27N3O4S/c24-21(16-7-3-1-4-8-16)30-22(29)20-23(31-18(25-20)15-19(27)28)11-13-26(14-12-23)17-9-5-2-6-10-17/h1-10,18,20-21,25H,11-15,24H2,(H,27,28)
InChIKeyXTWBXEZPTPUNEU-UHFFFAOYSA-N
MW441.55 g/mol
LogP2.73
Rot. Bonds6

About 2-[4-[amino(phenyl)methoxy]carbonyl-8-phenyl-1-thia-3,8-diazaspiro[4.5]decan-2-yl]acetic acid

2-[4-[amino(phenyl)methoxy]carbonyl-8-phenyl-1-thia-3,8-diazaspiro[4.5]decan-2-yl]acetic acid (PubChem CID 70574848) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is 2-[4-[amino(phenyl)methoxy]carbonyl-8-phenyl-1-thia-3,8-diazaspiro[4.5]decan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[amino(phenyl)methoxy]carbonyl-8-phenyl-1-thia-3,8-diazaspiro[4.5]decan-2-yl]acetic acid
PubChem CID70574848
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC Name2-[4-[amino(phenyl)methoxy]carbonyl-8-phenyl-1-thia-3,8-diazaspiro[4.5]decan-2-yl]acetic acid
SMILESNC(OC(=O)C1NC(CC(=O)O)SC12CCN(c1ccccc1)CC2)c1ccccc1
InChIInChI=1S/C23H27N3O4S/c24-21(16-7-3-1-4-8-16)30-22(29)20-23(31-18(25-20)15-19(27)28)11-13-26(14-12-23)17-9-5-2-6-10-17/h1-10,18,20-21,25H,11-15,24H2,(H,27,28)
InChIKeyXTWBXEZPTPUNEU-UHFFFAOYSA-N
XLogP2.73
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(1,3-dioxoisoindol-2-yl)-phenylmethoxy]carbonyl-8-phenyl-1-thia-3,8-diazaspiro[4.5]decan-2-yl]acetic acid
CID 70576587
benzhydryl (2R,4R)-2-(aminomethyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylate
CID 92762881
3-amino-3-(3-morpholin-4-ylphenyl)propanoic acid
CID 117379221
[amino(phenyl)methyl] carbamate
CID 66688538
[1-phenyl-3-(4-phenylpiperazin-1-yl)propyl] carbamate
CID 67281861
4-(3-hydroxypropoxy)-1-phenylpiperidine-4-carboxylic acid
CID 106821207
3-amino-N-(1-phenylpiperidin-4-yl)butanamide;dihydrochloride
CID 119863025
4-methoxy-1-phenylpiperidine-4-carboxylic acid
CID 106821204
methyl 4-amino-1-phenylpiperidine-4-carboxylate;hydrochloride
CID 91798655
2-[4-(methylamino)-1-phenylpiperidin-4-yl]acetic acid
CID 106821085
2-cyclohexyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 806694
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-phenyl-1,4-diazepan-1-yl)ethanone;dihydrochloride
CID 119860795

Frequently Asked Questions

What is the IUPAC name of 2-[4-[amino(phenyl)methoxy]carbonyl-8-phenyl-1-thia-3,8-diazaspiro[4.5]decan-2-yl]acetic acid?
The IUPAC name of 2-[4-[amino(phenyl)methoxy]carbonyl-8-phenyl-1-thia-3,8-diazaspiro[4.5]decan-2-yl]acetic acid (CID 70574848) is 2-[4-[amino(phenyl)methoxy]carbonyl-8-phenyl-1-thia-3,8-diazaspiro[4.5]decan-2-yl]acetic acid.
What is the SMILES notation for 2-[4-[amino(phenyl)methoxy]carbonyl-8-phenyl-1-thia-3,8-diazaspiro[4.5]decan-2-yl]acetic acid?
The canonical SMILES for 2-[4-[amino(phenyl)methoxy]carbonyl-8-phenyl-1-thia-3,8-diazaspiro[4.5]decan-2-yl]acetic acid is NC(OC(=O)C1NC(CC(=O)O)SC12CCN(c1ccccc1)CC2)c1ccccc1.
What is the InChIKey of 2-[4-[amino(phenyl)methoxy]carbonyl-8-phenyl-1-thia-3,8-diazaspiro[4.5]decan-2-yl]acetic acid?
The InChIKey is XTWBXEZPTPUNEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c24-21(16-7-3-1-4-8-16)30-22(29)20-23(31-18(25-20)15-19(27)28)11-13-26(14-12-23)17-9-5-2-6-10-17/h1-10,18,20-21,25H,11-15,24H2,(H,27,28).
What are the key properties of 2-[4-[amino(phenyl)methoxy]carbonyl-8-phenyl-1-thia-3,8-diazaspiro[4.5]decan-2-yl]acetic acid?
2-[4-[amino(phenyl)methoxy]carbonyl-8-phenyl-1-thia-3,8-diazaspiro[4.5]decan-2-yl]acetic acid has a molecular weight of 441.55 g/mol, XLogP of 2.73, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[amino(phenyl)methoxy]carbonyl-8-phenyl-1-thia-3,8-diazaspiro[4.5]decan-2-yl]acetic acid is sourced from PubChem (CID 70574848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).