(2R,3R)-3-hydroxy-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]butanoic acid

C21H30N2O6 — CID 7647391

IUPAC(2R,3R)-3-hydroxy-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]butanoic acid
SMILESC[C@@H](O)[C@@H](NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)O
InChIInChI=1S/C21H30N2O6/c1-14(24)16(17(25)26)22-18(27)21(15-8-6-5-7-9-15)10-12-23(13-11-21)19(28)29-20(2,3)4/h5-9,14,16,24H,10-13H2,1-4H3,(H,22,27)(H,25,26)/t14-,16-/m1/s1
InChIKeyRRMAVULMYTWJOU-GDBMZVCRSA-N
MW406.48 g/mol
LogP1.91
Rot. Bonds5

About (2R,3R)-3-hydroxy-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]butanoic acid

(2R,3R)-3-hydroxy-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]butanoic acid (PubChem CID 7647391) has the molecular formula C21H30N2O6 and a molecular weight of 406.48 g/mol. Its IUPAC name is (2R,3R)-3-hydroxy-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(2R,3R)-3-hydroxy-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]butanoic acid
PubChem CID7647391
Molecular FormulaC21H30N2O6
Molecular Weight406.48 g/mol
Exact Mass406.21
IUPAC Name(2R,3R)-3-hydroxy-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]butanoic acid
SMILESC[C@@H](O)[C@@H](NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)O
InChIInChI=1S/C21H30N2O6/c1-14(24)16(17(25)26)22-18(27)21(15-8-6-5-7-9-15)10-12-23(13-11-21)19(28)29-20(2,3)4/h5-9,14,16,24H,10-13H2,1-4H3,(H,22,27)(H,25,26)/t14-,16-/m1/s1
InChIKeyRRMAVULMYTWJOU-GDBMZVCRSA-N
XLogP1.91
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-hydroxy-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]butanoic acid?
The IUPAC name of (2R,3R)-3-hydroxy-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]butanoic acid (CID 7647391) is (2R,3R)-3-hydroxy-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]butanoic acid.
What is the SMILES notation for (2R,3R)-3-hydroxy-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]butanoic acid?
The canonical SMILES for (2R,3R)-3-hydroxy-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]butanoic acid is C[C@@H](O)[C@@H](NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)O.
What is the InChIKey of (2R,3R)-3-hydroxy-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]butanoic acid?
The InChIKey is RRMAVULMYTWJOU-GDBMZVCRSA-N. The full InChI is InChI=1S/C21H30N2O6/c1-14(24)16(17(25)26)22-18(27)21(15-8-6-5-7-9-15)10-12-23(13-11-21)19(28)29-20(2,3)4/h5-9,14,16,24H,10-13H2,1-4H3,(H,22,27)(H,25,26)/t14-,16-/m1/s1.
What are the key properties of (2R,3R)-3-hydroxy-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]butanoic acid?
(2R,3R)-3-hydroxy-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]butanoic acid has a molecular weight of 406.48 g/mol, XLogP of 1.91, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-hydroxy-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]butanoic acid is sourced from PubChem (CID 7647391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).