[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate

C24H27ClN2O4 — CID 41320142

IUPAC[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)N[C@@H]1CCCc2ccccc21
InChIInChI=1S/C24H27ClN2O4/c1-15(2)22(27-23(29)18-11-5-6-12-19(18)25)24(30)31-14-21(28)26-20-13-7-9-16-8-3-4-10-17(16)20/h3-6,8,10-12,15,20,22H,7,9,13-14H2,1-2H3,(H,26,28)(H,27,29)/t20-,22+/m1/s1
InChIKeyWDDXJGZGZBJLTC-IRLDBZIGSA-N
MW442.94 g/mol
LogP3.83
Rot. Bonds7

About [2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate

[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate (PubChem CID 41320142) has the molecular formula C24H27ClN2O4 and a molecular weight of 442.94 g/mol. Its IUPAC name is [2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
PubChem CID41320142
Molecular FormulaC24H27ClN2O4
Molecular Weight442.94 g/mol
Exact Mass442.17
IUPAC Name[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)N[C@@H]1CCCc2ccccc21
InChIInChI=1S/C24H27ClN2O4/c1-15(2)22(27-23(29)18-11-5-6-12-19(18)25)24(30)31-14-21(28)26-20-13-7-9-16-8-3-4-10-17(16)20/h3-6,8,10-12,15,20,22H,7,9,13-14H2,1-2H3,(H,26,28)(H,27,29)/t20-,22+/m1/s1
InChIKeyWDDXJGZGZBJLTC-IRLDBZIGSA-N
XLogP3.83
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.94
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8848150
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 55926259
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 9491259
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-(carbamoylamino)propanoate
CID 4012316
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (2R)-2-phenoxypropanoate
CID 7833447
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-hydroxybenzoate
CID 2365675
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-propan-2-ylbenzoate
CID 2505318
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (2S)-2-hydroxy-2-phenylacetate
CID 7821281
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (3S)-3-phenylbutanoate
CID 7227571
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2596825
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2596821
N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2-(2,4,5-trichlorophenoxy)acetamide
CID 2570970

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate (CID 41320142) is [2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate is CC(C)[C@H](NC(=O)c1ccccc1Cl)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)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate?
The InChIKey is WDDXJGZGZBJLTC-IRLDBZIGSA-N. The full InChI is InChI=1S/C24H27ClN2O4/c1-15(2)22(27-23(29)18-11-5-6-12-19(18)25)24(30)31-14-21(28)26-20-13-7-9-16-8-3-4-10-17(16)20/h3-6,8,10-12,15,20,22H,7,9,13-14H2,1-2H3,(H,26,28)(H,27,29)/t20-,22+/m1/s1.
What are the key properties of [2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate?
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate has a molecular weight of 442.94 g/mol, XLogP of 3.83, 7 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)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 41320142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).