[2-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate

C23H27N3O4 — CID 8938551

IUPAC[2-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
SMILESCN(C(=O)COC(=O)[C@H](Cc1ccccc1)NC(N)=O)[C@@H]1CCCc2ccccc21
InChIInChI=1S/C23H27N3O4/c1-26(20-13-7-11-17-10-5-6-12-18(17)20)21(27)15-30-22(28)19(25-23(24)29)14-16-8-3-2-4-9-16/h2-6,8-10,12,19-20H,7,11,13-15H2,1H3,(H3,24,25,29)/t19-,20+/m0/s1
InChIKeyBYIQLFJLICGMHS-VQTJNVASSA-N
MW409.49 g/mol
LogP2.35
Rot. Bonds7

About [2-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate

[2-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate (PubChem CID 8938551) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is [2-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate.

Molecular Properties

Compound Name[2-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
PubChem CID8938551
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name[2-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
SMILESCN(C(=O)COC(=O)[C@H](Cc1ccccc1)NC(N)=O)[C@@H]1CCCc2ccccc21
InChIInChI=1S/C23H27N3O4/c1-26(20-13-7-11-17-10-5-6-12-18(17)20)21(27)15-30-22(28)19(25-23(24)29)14-16-8-3-2-4-9-16/h2-6,8-10,12,19-20H,7,11,13-15H2,1H3,(H3,24,25,29)/t19-,20+/m0/s1
InChIKeyBYIQLFJLICGMHS-VQTJNVASSA-N
XLogP2.35
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-methoxyethoxy)-N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 103601646
[2-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 55942316
[2-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 55366782
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (2S)-2-benzamido-3-phenylpropanoate
CID 2390655
[2-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 55364946
[2-[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11927498
[2-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 55366721
[2-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl] 5-chlorothiophene-2-carboxylate
CID 55366794
[2-[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8624932
[2-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl] 2-(methanesulfonamido)benzoate
CID 55368026
[2-[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 9456449
[2-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl] quinoxaline-6-carboxylate
CID 9457603

Frequently Asked Questions

What is the IUPAC name of [2-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate?
The IUPAC name of [2-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate (CID 8938551) is [2-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate.
What is the SMILES notation for [2-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate?
The canonical SMILES for [2-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate is CN(C(=O)COC(=O)[C@H](Cc1ccccc1)NC(N)=O)[C@@H]1CCCc2ccccc21.
What is the InChIKey of [2-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate?
The InChIKey is BYIQLFJLICGMHS-VQTJNVASSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-26(20-13-7-11-17-10-5-6-12-18(17)20)21(27)15-30-22(28)19(25-23(24)29)14-16-8-3-2-4-9-16/h2-6,8-10,12,19-20H,7,11,13-15H2,1H3,(H3,24,25,29)/t19-,20+/m0/s1.
What are the key properties of [2-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate?
[2-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate has a molecular weight of 409.49 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate is sourced from PubChem (CID 8938551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).