(2R)-2-[[(2R,4R)-2-methyloxane-4-carbonyl]amino]-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid

C20H27NO4 — CID 129469596

IUPAC(2R)-2-[[(2R,4R)-2-methyloxane-4-carbonyl]amino]-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid
SMILESC[C@@H]1C[C@H](C(=O)N[C@H](C[C@H]2CCCc3ccccc32)C(=O)O)CCO1
InChIInChI=1S/C20H27NO4/c1-13-11-16(9-10-25-13)19(22)21-18(20(23)24)12-15-7-4-6-14-5-2-3-8-17(14)15/h2-3,5,8,13,15-16,18H,4,6-7,9-12H2,1H3,(H,21,22)(H,23,24)/t13-,15-,16-,18-/m1/s1
InChIKeyZOKHQBMUMWMLKU-GFOCRRMGSA-N
MW345.44 g/mol
LogP2.88
Rot. Bonds5

About (2R)-2-[[(2R,4R)-2-methyloxane-4-carbonyl]amino]-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid

(2R)-2-[[(2R,4R)-2-methyloxane-4-carbonyl]amino]-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid (PubChem CID 129469596) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is (2R)-2-[[(2R,4R)-2-methyloxane-4-carbonyl]amino]-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2R,4R)-2-methyloxane-4-carbonyl]amino]-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid
PubChem CID129469596
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Name(2R)-2-[[(2R,4R)-2-methyloxane-4-carbonyl]amino]-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid
SMILESC[C@@H]1C[C@H](C(=O)N[C@H](C[C@H]2CCCc3ccccc32)C(=O)O)CCO1
InChIInChI=1S/C20H27NO4/c1-13-11-16(9-10-25-13)19(22)21-18(20(23)24)12-15-7-4-6-14-5-2-3-8-17(14)15/h2-3,5,8,13,15-16,18H,4,6-7,9-12H2,1H3,(H,21,22)(H,23,24)/t13-,15-,16-,18-/m1/s1
InChIKeyZOKHQBMUMWMLKU-GFOCRRMGSA-N
XLogP2.88
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-2-[(2-methyloxane-4-carbonyl)amino]pentanoic acid
CID 120516078
(2S)-3-phenyl-2-[[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]amino]propanoic acid
CID 119366685
3-[(2-methyloxane-4-carbonyl)amino]-3-phenylpropanoic acid
CID 120512412
2-[[2-(1-methylindazol-3-yl)acetyl]amino]-3-(1,2,3,4-tetrahydronaphthalen-1-yl)propanoic acid
CID 122109293
2-[(2,5-dimethyl-1H-pyrrole-3-carbonyl)amino]-3-(1,2,3,4-tetrahydronaphthalen-1-yl)propanoic acid
CID 154795791
(2R)-2-[(5-methyloxolane-3-carbonyl)amino]-3-phenylpropanoic acid
CID 104979108
(2R)-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid
CID 129468232
2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-hydroxypropanoic acid
CID 54884048
(2S)-3-phenyl-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]propanoic acid
CID 944231
3-pyridin-4-yl-2-(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)propanoic acid
CID 138005426
2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)propanoic acid
CID 55242082
1-(2-methylpropyl)-1,2,3,4-tetrahydronaphthalene
CID 54453127

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2R,4R)-2-methyloxane-4-carbonyl]amino]-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid?
The IUPAC name of (2R)-2-[[(2R,4R)-2-methyloxane-4-carbonyl]amino]-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid (CID 129469596) is (2R)-2-[[(2R,4R)-2-methyloxane-4-carbonyl]amino]-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid.
What is the SMILES notation for (2R)-2-[[(2R,4R)-2-methyloxane-4-carbonyl]amino]-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid?
The canonical SMILES for (2R)-2-[[(2R,4R)-2-methyloxane-4-carbonyl]amino]-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid is C[C@@H]1C[C@H](C(=O)N[C@H](C[C@H]2CCCc3ccccc32)C(=O)O)CCO1.
What is the InChIKey of (2R)-2-[[(2R,4R)-2-methyloxane-4-carbonyl]amino]-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid?
The InChIKey is ZOKHQBMUMWMLKU-GFOCRRMGSA-N. The full InChI is InChI=1S/C20H27NO4/c1-13-11-16(9-10-25-13)19(22)21-18(20(23)24)12-15-7-4-6-14-5-2-3-8-17(14)15/h2-3,5,8,13,15-16,18H,4,6-7,9-12H2,1H3,(H,21,22)(H,23,24)/t13-,15-,16-,18-/m1/s1.
What are the key properties of (2R)-2-[[(2R,4R)-2-methyloxane-4-carbonyl]amino]-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid?
(2R)-2-[[(2R,4R)-2-methyloxane-4-carbonyl]amino]-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid has a molecular weight of 345.44 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2R,4R)-2-methyloxane-4-carbonyl]amino]-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid is sourced from PubChem (CID 129469596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).