(2S)-2-[[2-(9-benzyl-2,9-diazaspiro[4.5]decan-2-yl)acetyl]amino]-3-phenylpropanoic acid

C26H33N3O3 — CID 166206670

IUPAC(2S)-2-[[2-(9-benzyl-2,9-diazaspiro[4.5]decan-2-yl)acetyl]amino]-3-phenylpropanoic acid
SMILESO=C(CN1CCC2(CCCN(Cc3ccccc3)C2)C1)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C26H33N3O3/c30-24(27-23(25(31)32)16-21-8-3-1-4-9-21)18-29-15-13-26(20-29)12-7-14-28(19-26)17-22-10-5-2-6-11-22/h1-6,8-11,23H,7,12-20H2,(H,27,30)(H,31,32)/t23-,26?/m0/s1
InChIKeyBVCLMURLCXVWIW-ZZHFZYNASA-N
MW435.57 g/mol
LogP2.79
Rot. Bonds8

About (2S)-2-[[2-(9-benzyl-2,9-diazaspiro[4.5]decan-2-yl)acetyl]amino]-3-phenylpropanoic acid

(2S)-2-[[2-(9-benzyl-2,9-diazaspiro[4.5]decan-2-yl)acetyl]amino]-3-phenylpropanoic acid (PubChem CID 166206670) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is (2S)-2-[[2-(9-benzyl-2,9-diazaspiro[4.5]decan-2-yl)acetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(9-benzyl-2,9-diazaspiro[4.5]decan-2-yl)acetyl]amino]-3-phenylpropanoic acid
PubChem CID166206670
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC Name(2S)-2-[[2-(9-benzyl-2,9-diazaspiro[4.5]decan-2-yl)acetyl]amino]-3-phenylpropanoic acid
SMILESO=C(CN1CCC2(CCCN(Cc3ccccc3)C2)C1)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C26H33N3O3/c30-24(27-23(25(31)32)16-21-8-3-1-4-9-21)18-29-15-13-26(20-29)12-7-14-28(19-26)17-22-10-5-2-6-11-22/h1-6,8-11,23H,7,12-20H2,(H,27,30)(H,31,32)/t23-,26?/m0/s1
InChIKeyBVCLMURLCXVWIW-ZZHFZYNASA-N
XLogP2.79
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[2-(9-benzyl-2,9-diazaspiro[4.5]decan-2-yl)acetyl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

(2R)-2-[[2-(9-benzyl-2,9-diazaspiro[4.5]decan-2-yl)acetyl]amino]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid
CID 166206668
N-ethyl-2-[(5R)-9-[(3-methylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]acetamide
CID 126438656
N-tert-butyl-2-[(5S)-9-[(3-methylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]acetamide
CID 126442354
2-(4-benzylpiperazin-1-yl)-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 7809338
2-(9-benzyl-2,9-diazaspiro[4.5]decan-2-yl)-N-cyclopropyl-N-methylacetamide
CID 136512159
phenyl (5S)-2-benzyl-2,7-diazaspiro[4.5]decane-7-carboxylate
CID 3232751
2-(azepan-1-yl)-N-(3-oxo-1-phenylbutan-2-yl)acetamide
CID 18269301
2-(azocan-1-yl)-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 2496918
(5S)-2-benzyl-7-methylsulfonyl-2,7-diazaspiro[4.5]decane
CID 3233118
tert-butyl (5R)-2-benzyl-2,7-diazaspiro[4.5]decane-7-carboxylate
CID 86326943
(2R)-2-[[2-(1-aminocyclobutyl)acetyl]amino]-3-phenylpropanoic acid
CID 104902044
(2R)-2-[(1-benzylpiperidine-3-carbonyl)amino]-3-phenylpropanoic acid
CID 119367101

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(9-benzyl-2,9-diazaspiro[4.5]decan-2-yl)acetyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[2-(9-benzyl-2,9-diazaspiro[4.5]decan-2-yl)acetyl]amino]-3-phenylpropanoic acid (CID 166206670) is (2S)-2-[[2-(9-benzyl-2,9-diazaspiro[4.5]decan-2-yl)acetyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[2-(9-benzyl-2,9-diazaspiro[4.5]decan-2-yl)acetyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[2-(9-benzyl-2,9-diazaspiro[4.5]decan-2-yl)acetyl]amino]-3-phenylpropanoic acid is O=C(CN1CCC2(CCCN(Cc3ccccc3)C2)C1)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(9-benzyl-2,9-diazaspiro[4.5]decan-2-yl)acetyl]amino]-3-phenylpropanoic acid?
The InChIKey is BVCLMURLCXVWIW-ZZHFZYNASA-N. The full InChI is InChI=1S/C26H33N3O3/c30-24(27-23(25(31)32)16-21-8-3-1-4-9-21)18-29-15-13-26(20-29)12-7-14-28(19-26)17-22-10-5-2-6-11-22/h1-6,8-11,23H,7,12-20H2,(H,27,30)(H,31,32)/t23-,26?/m0/s1.
What are the key properties of (2S)-2-[[2-(9-benzyl-2,9-diazaspiro[4.5]decan-2-yl)acetyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[2-(9-benzyl-2,9-diazaspiro[4.5]decan-2-yl)acetyl]amino]-3-phenylpropanoic acid has a molecular weight of 435.57 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(9-benzyl-2,9-diazaspiro[4.5]decan-2-yl)acetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 166206670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).