2-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-8-oxa-2-azaspiro[4.5]decane-3-carboxylic acid

C22H30N2O6 — CID 67852369

IUPAC2-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-8-oxa-2-azaspiro[4.5]decane-3-carboxylic acid
SMILESC[C@H](NC(CCc1ccccc1)C(=O)O)C(=O)N1CC2(CCOCC2)CC1C(=O)O
InChIInChI=1S/C22H30N2O6/c1-15(23-17(20(26)27)8-7-16-5-3-2-4-6-16)19(25)24-14-22(9-11-30-12-10-22)13-18(24)21(28)29/h2-6,15,17-18,23H,7-14H2,1H3,(H,26,27)(H,28,29)/t15-,17?,18?/m0/s1
InChIKeyFBFWFHAARBEQQQ-ZLPCBKJTSA-N
MW418.49 g/mol
LogP1.53
Rot. Bonds8

About 2-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-8-oxa-2-azaspiro[4.5]decane-3-carboxylic acid

2-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-8-oxa-2-azaspiro[4.5]decane-3-carboxylic acid (PubChem CID 67852369) has the molecular formula C22H30N2O6 and a molecular weight of 418.49 g/mol. Its IUPAC name is 2-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-8-oxa-2-azaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name2-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-8-oxa-2-azaspiro[4.5]decane-3-carboxylic acid
PubChem CID67852369
Molecular FormulaC22H30N2O6
Molecular Weight418.49 g/mol
Exact Mass418.21
IUPAC Name2-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-8-oxa-2-azaspiro[4.5]decane-3-carboxylic acid
SMILESC[C@H](NC(CCc1ccccc1)C(=O)O)C(=O)N1CC2(CCOCC2)CC1C(=O)O
InChIInChI=1S/C22H30N2O6/c1-15(23-17(20(26)27)8-7-16-5-3-2-4-6-16)19(25)24-14-22(9-11-30-12-10-22)13-18(24)21(28)29/h2-6,15,17-18,23H,7-14H2,1H3,(H,26,27)(H,28,29)/t15-,17?,18?/m0/s1
InChIKeyFBFWFHAARBEQQQ-ZLPCBKJTSA-N
XLogP1.53
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-8-oxa-2-azaspiro[4.5]decane-3-carboxylic acid with MolForge

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Related Compounds

(8S)-7-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2-thia-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 67852639
(2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 67395242
(3S)-2-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-7-thia-2-azaspiro[4.5]decane-3-carboxylic acid
CID 67852463
8-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2-oxa-8-azaspiro[5.5]undecane-9-carboxylic acid
CID 67852453
(9S)-8-[2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-8-azaspiro[4.5]decane-9-carboxylic acid
CID 18655018
(2S,4R)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 22822703
(2S,4R)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid
CID 14103064
(2S,3aS,7aS)-3a,7a-diamino-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-2,3,4,5,6,7-hexahydroindole-2-carboxylic acid
CID 59597485
6-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrole-5-carboxylic acid
CID 67787974
(3S)-2-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 59995727
(2S)-1-[2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-2,3,4,4a,5,6,8,8a-octahydropyrano[3,4-b]pyridine-2-carboxylic acid
CID 18654873
(4S)-3-[(2S)-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid
CID 13456357

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-8-oxa-2-azaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of 2-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-8-oxa-2-azaspiro[4.5]decane-3-carboxylic acid (CID 67852369) is 2-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-8-oxa-2-azaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for 2-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-8-oxa-2-azaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for 2-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-8-oxa-2-azaspiro[4.5]decane-3-carboxylic acid is C[C@H](NC(CCc1ccccc1)C(=O)O)C(=O)N1CC2(CCOCC2)CC1C(=O)O.
What is the InChIKey of 2-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-8-oxa-2-azaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is FBFWFHAARBEQQQ-ZLPCBKJTSA-N. The full InChI is InChI=1S/C22H30N2O6/c1-15(23-17(20(26)27)8-7-16-5-3-2-4-6-16)19(25)24-14-22(9-11-30-12-10-22)13-18(24)21(28)29/h2-6,15,17-18,23H,7-14H2,1H3,(H,26,27)(H,28,29)/t15-,17?,18?/m0/s1.
What are the key properties of 2-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-8-oxa-2-azaspiro[4.5]decane-3-carboxylic acid?
2-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-8-oxa-2-azaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 418.49 g/mol, XLogP of 1.53, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-8-oxa-2-azaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 67852369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).