ethyl (3S)-3-hydroxy-4-[[(1R)-5-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-4-oxobutanoate

C16H21NO5 — CID 124729299

IUPACethyl (3S)-3-hydroxy-4-[[(1R)-5-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-4-oxobutanoate
SMILESCCOC(=O)C[C@H](O)C(=O)N[C@@H]1CCCc2c(O)cccc21
InChIInChI=1S/C16H21NO5/c1-2-22-15(20)9-14(19)16(21)17-12-7-3-6-11-10(12)5-4-8-13(11)18/h4-5,8,12,14,18-19H,2-3,6-7,9H2,1H3,(H,17,21)/t12-,14+/m1/s1
InChIKeyGAFKUCGNTGPYFA-OCCSQVGLSA-N
MW307.35 g/mol
LogP1.20
Rot. Bonds5

About ethyl (3S)-3-hydroxy-4-[[(1R)-5-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-4-oxobutanoate

ethyl (3S)-3-hydroxy-4-[[(1R)-5-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-4-oxobutanoate (PubChem CID 124729299) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is ethyl (3S)-3-hydroxy-4-[[(1R)-5-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl (3S)-3-hydroxy-4-[[(1R)-5-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-4-oxobutanoate
PubChem CID124729299
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Nameethyl (3S)-3-hydroxy-4-[[(1R)-5-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-4-oxobutanoate
SMILESCCOC(=O)C[C@H](O)C(=O)N[C@@H]1CCCc2c(O)cccc21
InChIInChI=1S/C16H21NO5/c1-2-22-15(20)9-14(19)16(21)17-12-7-3-6-11-10(12)5-4-8-13(11)18/h4-5,8,12,14,18-19H,2-3,6-7,9H2,1H3,(H,17,21)/t12-,14+/m1/s1
InChIKeyGAFKUCGNTGPYFA-OCCSQVGLSA-N
XLogP1.20
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze ethyl (3S)-3-hydroxy-4-[[(1R)-5-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-4-oxobutanoate with MolForge

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Related Compounds

(2S)-2-butylsulfanyl-N-[(1R)-5-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 99795365
N-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]-3,5-dimethylbenzamide
CID 126776325
N-(5-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)-3-(propan-2-ylsulfamoyl)benzamide
CID 126786285
N-[(1R)-5-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]oxane-4-carboxamide
CID 99795360
(2R)-N-[(1R)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-methoxy-2-phenylacetamide
CID 99117467
ethyl 4-oxo-4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butanoate
CID 7837641
ethyl 2-[[8-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate
CID 57048932
ethyl 2-(5-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)acetate
CID 86641632
2-[[5-(ethylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]propanamide
CID 65453859
1-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-(3-hydroxy-2,2,4-trimethylpentyl)urea
CID 109390056
(1S)-5-hydroxy-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
CID 86336246
(2R)-2-ethoxy-N-[(1S)-4-fluoro-2,3-dihydro-1H-inden-1-yl]propanamide
CID 96538056

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-hydroxy-4-[[(1R)-5-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-4-oxobutanoate?
The IUPAC name of ethyl (3S)-3-hydroxy-4-[[(1R)-5-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-4-oxobutanoate (CID 124729299) is ethyl (3S)-3-hydroxy-4-[[(1R)-5-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-4-oxobutanoate.
What is the SMILES notation for ethyl (3S)-3-hydroxy-4-[[(1R)-5-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-4-oxobutanoate?
The canonical SMILES for ethyl (3S)-3-hydroxy-4-[[(1R)-5-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-4-oxobutanoate is CCOC(=O)C[C@H](O)C(=O)N[C@@H]1CCCc2c(O)cccc21.
What is the InChIKey of ethyl (3S)-3-hydroxy-4-[[(1R)-5-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-4-oxobutanoate?
The InChIKey is GAFKUCGNTGPYFA-OCCSQVGLSA-N. The full InChI is InChI=1S/C16H21NO5/c1-2-22-15(20)9-14(19)16(21)17-12-7-3-6-11-10(12)5-4-8-13(11)18/h4-5,8,12,14,18-19H,2-3,6-7,9H2,1H3,(H,17,21)/t12-,14+/m1/s1.
What are the key properties of ethyl (3S)-3-hydroxy-4-[[(1R)-5-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-4-oxobutanoate?
ethyl (3S)-3-hydroxy-4-[[(1R)-5-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-4-oxobutanoate has a molecular weight of 307.35 g/mol, XLogP of 1.20, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-hydroxy-4-[[(1R)-5-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 124729299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).