ethyl (4R)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-benzyl-1,2,3,4-tetrahydroquinoline-8-carboxylate

C30H35N3O4 — CID 134345130

IUPACethyl (4R)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-benzyl-1,2,3,4-tetrahydroquinoline-8-carboxylate
SMILESCCOC(=O)c1cc(Cc2ccccc2)cc2c1NCC[C@H]2NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIInChI=1S/C30H35N3O4/c1-4-37-30(36)25-16-21(14-20-8-6-5-7-9-20)15-24-27(10-11-32-28(24)25)33-29(35)26(31)17-23-18(2)12-22(34)13-19(23)3/h5-9,12-13,15-16,26-27,32,34H,4,10-11,14,17,31H2,1-3H3,(H,33,35)/t26-,27+/m0/s1
InChIKeyXVRWQIYTBSHIJJ-RRPNLBNLSA-N
MW501.63 g/mol
LogP4.32
Rot. Bonds8

About ethyl (4R)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-benzyl-1,2,3,4-tetrahydroquinoline-8-carboxylate

ethyl (4R)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-benzyl-1,2,3,4-tetrahydroquinoline-8-carboxylate (PubChem CID 134345130) has the molecular formula C30H35N3O4 and a molecular weight of 501.63 g/mol. Its IUPAC name is ethyl (4R)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-benzyl-1,2,3,4-tetrahydroquinoline-8-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-benzyl-1,2,3,4-tetrahydroquinoline-8-carboxylate
PubChem CID134345130
Molecular FormulaC30H35N3O4
Molecular Weight501.63 g/mol
Exact Mass501.26
IUPAC Nameethyl (4R)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-benzyl-1,2,3,4-tetrahydroquinoline-8-carboxylate
SMILESCCOC(=O)c1cc(Cc2ccccc2)cc2c1NCC[C@H]2NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIInChI=1S/C30H35N3O4/c1-4-37-30(36)25-16-21(14-20-8-6-5-7-9-20)15-24-27(10-11-32-28(24)25)33-29(35)26(31)17-23-18(2)12-22(34)13-19(23)3/h5-9,12-13,15-16,26-27,32,34H,4,10-11,14,17,31H2,1-3H3,(H,33,35)/t26-,27+/m0/s1
InChIKeyXVRWQIYTBSHIJJ-RRPNLBNLSA-N
XLogP4.32
TPSA113.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.63
LogP ≤ 54.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-benzyl-1,2,3,4-tetrahydroquinoline-8-carboxylate?
The IUPAC name of ethyl (4R)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-benzyl-1,2,3,4-tetrahydroquinoline-8-carboxylate (CID 134345130) is ethyl (4R)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-benzyl-1,2,3,4-tetrahydroquinoline-8-carboxylate.
What is the SMILES notation for ethyl (4R)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-benzyl-1,2,3,4-tetrahydroquinoline-8-carboxylate?
The canonical SMILES for ethyl (4R)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-benzyl-1,2,3,4-tetrahydroquinoline-8-carboxylate is CCOC(=O)c1cc(Cc2ccccc2)cc2c1NCC[C@H]2NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C.
What is the InChIKey of ethyl (4R)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-benzyl-1,2,3,4-tetrahydroquinoline-8-carboxylate?
The InChIKey is XVRWQIYTBSHIJJ-RRPNLBNLSA-N. The full InChI is InChI=1S/C30H35N3O4/c1-4-37-30(36)25-16-21(14-20-8-6-5-7-9-20)15-24-27(10-11-32-28(24)25)33-29(35)26(31)17-23-18(2)12-22(34)13-19(23)3/h5-9,12-13,15-16,26-27,32,34H,4,10-11,14,17,31H2,1-3H3,(H,33,35)/t26-,27+/m0/s1.
What are the key properties of ethyl (4R)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-benzyl-1,2,3,4-tetrahydroquinoline-8-carboxylate?
ethyl (4R)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-benzyl-1,2,3,4-tetrahydroquinoline-8-carboxylate has a molecular weight of 501.63 g/mol, XLogP of 4.32, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-benzyl-1,2,3,4-tetrahydroquinoline-8-carboxylate is sourced from PubChem (CID 134345130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).