9-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

C20H29N3O4 — CID 72897950

IUPAC9-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESN[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC2(CCC(=O)N(CCO)C2)CC1
InChIInChI=1S/C20H29N3O4/c21-17(13-15-1-3-16(25)4-2-15)19(27)22-9-7-20(8-10-22)6-5-18(26)23(14-20)11-12-24/h1-4,17,24-25H,5-14,21H2/t17-/m0/s1
InChIKeyYPWACXYUPYAXLV-KRWDZBQOSA-N
MW375.47 g/mol
LogP0.49
Rot. Bonds5

About 9-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

9-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 72897950) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is 9-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID72897950
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Name9-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESN[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC2(CCC(=O)N(CCO)C2)CC1
InChIInChI=1S/C20H29N3O4/c21-17(13-15-1-3-16(25)4-2-15)19(27)22-9-7-20(8-10-22)6-5-18(26)23(14-20)11-12-24/h1-4,17,24-25H,5-14,21H2/t17-/m0/s1
InChIKeyYPWACXYUPYAXLV-KRWDZBQOSA-N
XLogP0.49
TPSA107.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-hydroxyethyl)-9-[(2R)-2-phenylpropanoyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97119810
8-[(2S)-2-amino-3-phenylpropanoyl]-2-benzyl-2,8-diazaspiro[4.5]decan-3-one
CID 72877372
8-[(2S)-2-amino-3-phenylpropanoyl]-2-benzyl-2,8-diazaspiro[4.5]decan-3-one;hydrochloride
CID 154899933
2-amino-1-(azocan-1-yl)-3-(4-hydroxyphenyl)propan-1-one
CID 76891869
(2S)-2-amino-1-(azocan-1-yl)-3-(4-hydroxyphenyl)propan-1-one
CID 61148035
2-(3-hydroxypropyl)-9-[(2R)-2-phenylbutanoyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97110647
9-[(2S)-2-aminobutanoyl]-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one;dihydrochloride
CID 154898118
9-[(2S)-2-amino-3-hydroxypropanoyl]-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72879649
2-amino-1-(4-hydroxy-4-methylazepan-1-yl)-3-(4-hydroxyphenyl)propan-1-one
CID 107404349
9-[(2R,3S)-2-amino-3-hydroxybutanoyl]-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72872525
2-(2-hydroxyethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 70712571
(2S)-2-amino-1-[4-(hydroxymethyl)piperidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
CID 61148613

Frequently Asked Questions

What is the IUPAC name of 9-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one (CID 72897950) is 9-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one is N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC2(CCC(=O)N(CCO)C2)CC1.
What is the InChIKey of 9-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is YPWACXYUPYAXLV-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H29N3O4/c21-17(13-15-1-3-16(25)4-2-15)19(27)22-9-7-20(8-10-22)6-5-18(26)23(14-20)11-12-24/h1-4,17,24-25H,5-14,21H2/t17-/m0/s1.
What are the key properties of 9-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one?
9-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 375.47 g/mol, XLogP of 0.49, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 72897950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).