[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate

C25H30N2O4 — CID 8848150

IUPAC[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
SMILESCC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)OCC(=O)N[C@@H]1CCCc2ccccc21
InChIInChI=1S/C25H30N2O4/c1-17(2)24(27-22(28)15-18-9-4-3-5-10-18)25(30)31-16-23(29)26-21-14-8-12-19-11-6-7-13-20(19)21/h3-7,9-11,13,17,21,24H,8,12,14-16H2,1-2H3,(H,26,29)(H,27,28)/t21-,24+/m1/s1
InChIKeyDGJOBEIIKHDGOZ-QPPBQGQZSA-N
MW422.53 g/mol
LogP3.11
Rot. Bonds8

About [2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate

[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate (PubChem CID 8848150) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is [2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate.

Molecular Properties

Compound Name[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
PubChem CID8848150
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
SMILESCC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)OCC(=O)N[C@@H]1CCCc2ccccc21
InChIInChI=1S/C25H30N2O4/c1-17(2)24(27-22(28)15-18-9-4-3-5-10-18)25(30)31-16-23(29)26-21-14-8-12-19-11-6-7-13-20(19)21/h3-7,9-11,13,17,21,24H,8,12,14-16H2,1-2H3,(H,26,29)(H,27,28)/t21-,24+/m1/s1
InChIKeyDGJOBEIIKHDGOZ-QPPBQGQZSA-N
XLogP3.11
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
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[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (2S)-2-hydroxy-2-phenylacetate
CID 7821281
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (2S)-2-benzamido-3-phenylpropanoate
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[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (3S)-3-phenylbutanoate
CID 7227571
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2596821
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
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2-(4-phenylmethoxyphenoxy)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
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[2-[[cyclopropyl(phenyl)methyl]amino]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 55942285
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-propan-2-ylbenzoate
CID 2505318

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate?
The IUPAC name of [2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate (CID 8848150) is [2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate.
What is the SMILES notation for [2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate?
The canonical SMILES for [2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate is CC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)OCC(=O)N[C@@H]1CCCc2ccccc21.
What is the InChIKey of [2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate?
The InChIKey is DGJOBEIIKHDGOZ-QPPBQGQZSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-17(2)24(27-22(28)15-18-9-4-3-5-10-18)25(30)31-16-23(29)26-21-14-8-12-19-11-6-7-13-20(19)21/h3-7,9-11,13,17,21,24H,8,12,14-16H2,1-2H3,(H,26,29)(H,27,28)/t21-,24+/m1/s1.
What are the key properties of [2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate?
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate has a molecular weight of 422.53 g/mol, XLogP of 3.11, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate is sourced from PubChem (CID 8848150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).