(2S)-2-[(2S,4R)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-naphthalen-2-ylacetic acid

C22H28N2O4 — CID 124514898

IUPAC(2S)-2-[(2S,4R)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-naphthalen-2-ylacetic acid
SMILESCC(C)(C)OC(=O)[C@@H]1CCN([C@H](C(=O)O)c2ccc3ccccc3c2)[C@H](N)C1
InChIInChI=1S/C22H28N2O4/c1-22(2,3)28-21(27)17-10-11-24(18(23)13-17)19(20(25)26)16-9-8-14-6-4-5-7-15(14)12-16/h4-9,12,17-19H,10-11,13,23H2,1-3H3,(H,25,26)/t17-,18+,19+/m1/s1
InChIKeyHYIILXMWYWDZFN-QYZOEREBSA-N
MW384.48 g/mol
LogP3.30
Rot. Bonds4

About (2S)-2-[(2S,4R)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-naphthalen-2-ylacetic acid

(2S)-2-[(2S,4R)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-naphthalen-2-ylacetic acid (PubChem CID 124514898) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is (2S)-2-[(2S,4R)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-naphthalen-2-ylacetic acid.

Molecular Properties

Compound Name(2S)-2-[(2S,4R)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-naphthalen-2-ylacetic acid
PubChem CID124514898
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name(2S)-2-[(2S,4R)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-naphthalen-2-ylacetic acid
SMILESCC(C)(C)OC(=O)[C@@H]1CCN([C@H](C(=O)O)c2ccc3ccccc3c2)[C@H](N)C1
InChIInChI=1S/C22H28N2O4/c1-22(2,3)28-21(27)17-10-11-24(18(23)13-17)19(20(25)26)16-9-8-14-6-4-5-7-15(14)12-16/h4-9,12,17-19H,10-11,13,23H2,1-3H3,(H,25,26)/t17-,18+,19+/m1/s1
InChIKeyHYIILXMWYWDZFN-QYZOEREBSA-N
XLogP3.30
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(2S,4R)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-naphthalen-2-ylacetic acid with MolForge

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Related Compounds

(2R)-2-[(2R,3R)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-2-naphthalen-2-ylacetic acid
CID 129460636
(2R)-2-[(2R,4S)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-thiophen-2-ylacetic acid
CID 98099230
2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-naphthalen-2-ylacetic acid
CID 2762256
methyl 2-naphthalen-2-yl-2-pyrrolidin-1-ylacetate
CID 116860560
2-amino-4-[(2-methylpropan-2-yl)oxy]-3-naphthalen-2-yl-4-oxobutanoic acid
CID 57376493
(2R)-2-[(2R,3R)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-(1H-indol-2-yl)acetic acid
CID 129460790
tert-butyl 2-amino-1-[3-(2-chlorophenoxy)-5-methoxycarbonylphenyl]piperidine-4-carboxylate
CID 67789934
1-(1-naphthalen-2-ylethyl)piperidine-4-carboxylic acid
CID 65054272
tert-butyl 2-phenyl-2-piperidin-1-ylacetate;hydrochloride
CID 117066829
2-(6-methoxynaphthalen-2-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
CID 70916227
tert-butyl 4-[2-[methoxy(methyl)amino]-1-naphthalen-2-yl-2-oxoethyl]piperazine-1-carboxylate
CID 89098000
tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-naphthalen-2-ylacetate
CID 42628234

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S,4R)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-naphthalen-2-ylacetic acid?
The IUPAC name of (2S)-2-[(2S,4R)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-naphthalen-2-ylacetic acid (CID 124514898) is (2S)-2-[(2S,4R)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-naphthalen-2-ylacetic acid.
What is the SMILES notation for (2S)-2-[(2S,4R)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-naphthalen-2-ylacetic acid?
The canonical SMILES for (2S)-2-[(2S,4R)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-naphthalen-2-ylacetic acid is CC(C)(C)OC(=O)[C@@H]1CCN([C@H](C(=O)O)c2ccc3ccccc3c2)[C@H](N)C1.
What is the InChIKey of (2S)-2-[(2S,4R)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-naphthalen-2-ylacetic acid?
The InChIKey is HYIILXMWYWDZFN-QYZOEREBSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-22(2,3)28-21(27)17-10-11-24(18(23)13-17)19(20(25)26)16-9-8-14-6-4-5-7-15(14)12-16/h4-9,12,17-19H,10-11,13,23H2,1-3H3,(H,25,26)/t17-,18+,19+/m1/s1.
What are the key properties of (2S)-2-[(2S,4R)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-naphthalen-2-ylacetic acid?
(2S)-2-[(2S,4R)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-naphthalen-2-ylacetic acid has a molecular weight of 384.48 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S,4R)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-naphthalen-2-ylacetic acid is sourced from PubChem (CID 124514898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).