2-[2-[[(2S,3S)-7-carbamoyl-1,1-diethyl-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]amino]ethyl]-3-methylbutanoic acid

C23H36N2O4 — CID 66702044

IUPAC2-[2-[[(2S,3S)-7-carbamoyl-1,1-diethyl-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]amino]ethyl]-3-methylbutanoic acid
SMILESCCC1(CC)c2cc(C(N)=O)ccc2C[C@H](OC)[C@H]1NCCC(C(=O)O)C(C)C
InChIInChI=1S/C23H36N2O4/c1-6-23(7-2)18-12-16(21(24)26)9-8-15(18)13-19(29-5)20(23)25-11-10-17(14(3)4)22(27)28/h8-9,12,14,17,19-20,25H,6-7,10-11,13H2,1-5H3,(H2,24,26)(H,27,28)/t17?,19-,20+/m0/s1
InChIKeyVSPBOZJQHZHHQJ-ZYJPSCNZSA-N
MW404.55 g/mol
LogP3.12
Rot. Bonds10

About 2-[2-[[(2S,3S)-7-carbamoyl-1,1-diethyl-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]amino]ethyl]-3-methylbutanoic acid

2-[2-[[(2S,3S)-7-carbamoyl-1,1-diethyl-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]amino]ethyl]-3-methylbutanoic acid (PubChem CID 66702044) has the molecular formula C23H36N2O4 and a molecular weight of 404.55 g/mol. Its IUPAC name is 2-[2-[[(2S,3S)-7-carbamoyl-1,1-diethyl-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]amino]ethyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[2-[[(2S,3S)-7-carbamoyl-1,1-diethyl-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]amino]ethyl]-3-methylbutanoic acid
PubChem CID66702044
Molecular FormulaC23H36N2O4
Molecular Weight404.55 g/mol
Exact Mass404.27
IUPAC Name2-[2-[[(2S,3S)-7-carbamoyl-1,1-diethyl-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]amino]ethyl]-3-methylbutanoic acid
SMILESCCC1(CC)c2cc(C(N)=O)ccc2C[C@H](OC)[C@H]1NCCC(C(=O)O)C(C)C
InChIInChI=1S/C23H36N2O4/c1-6-23(7-2)18-12-16(21(24)26)9-8-15(18)13-19(29-5)20(23)25-11-10-17(14(3)4)22(27)28/h8-9,12,14,17,19-20,25H,6-7,10-11,13H2,1-5H3,(H2,24,26)(H,27,28)/t17?,19-,20+/m0/s1
InChIKeyVSPBOZJQHZHHQJ-ZYJPSCNZSA-N
XLogP3.12
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[2-[[(2S,3S)-7-carbamoyl-1,1-diethyl-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]amino]ethyl]-3-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(2S,3S)-7-carbamoyl-1,1-diethyl-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]amino]ethyl]-3-methylbutanoic acid?
The IUPAC name of 2-[2-[[(2S,3S)-7-carbamoyl-1,1-diethyl-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]amino]ethyl]-3-methylbutanoic acid (CID 66702044) is 2-[2-[[(2S,3S)-7-carbamoyl-1,1-diethyl-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]amino]ethyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[2-[[(2S,3S)-7-carbamoyl-1,1-diethyl-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]amino]ethyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[2-[[(2S,3S)-7-carbamoyl-1,1-diethyl-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]amino]ethyl]-3-methylbutanoic acid is CCC1(CC)c2cc(C(N)=O)ccc2C[C@H](OC)[C@H]1NCCC(C(=O)O)C(C)C.
What is the InChIKey of 2-[2-[[(2S,3S)-7-carbamoyl-1,1-diethyl-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]amino]ethyl]-3-methylbutanoic acid?
The InChIKey is VSPBOZJQHZHHQJ-ZYJPSCNZSA-N. The full InChI is InChI=1S/C23H36N2O4/c1-6-23(7-2)18-12-16(21(24)26)9-8-15(18)13-19(29-5)20(23)25-11-10-17(14(3)4)22(27)28/h8-9,12,14,17,19-20,25H,6-7,10-11,13H2,1-5H3,(H2,24,26)(H,27,28)/t17?,19-,20+/m0/s1.
What are the key properties of 2-[2-[[(2S,3S)-7-carbamoyl-1,1-diethyl-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]amino]ethyl]-3-methylbutanoic acid?
2-[2-[[(2S,3S)-7-carbamoyl-1,1-diethyl-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]amino]ethyl]-3-methylbutanoic acid has a molecular weight of 404.55 g/mol, XLogP of 3.12, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(2S,3S)-7-carbamoyl-1,1-diethyl-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]amino]ethyl]-3-methylbutanoic acid is sourced from PubChem (CID 66702044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).