N-[(2S)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide

C23H28N2O4 — CID 8927905

IUPACN-[(2S)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide
SMILESCCOc1ccccc1C(=O)N[C@H](C(=O)N[C@@H]1CCOc2ccccc21)C(C)C
InChIInChI=1S/C23H28N2O4/c1-4-28-20-12-8-6-10-17(20)22(26)25-21(15(2)3)23(27)24-18-13-14-29-19-11-7-5-9-16(18)19/h5-12,15,18,21H,4,13-14H2,1-3H3,(H,24,27)(H,25,26)/t18-,21+/m1/s1
InChIKeyJVYCCYBUDQMTGE-NQIIRXRSSA-N
MW396.49 g/mol
LogP3.48
Rot. Bonds7

About N-[(2S)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide

N-[(2S)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide (PubChem CID 8927905) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is N-[(2S)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide
PubChem CID8927905
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC NameN-[(2S)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide
SMILESCCOc1ccccc1C(=O)N[C@H](C(=O)N[C@@H]1CCOc2ccccc21)C(C)C
InChIInChI=1S/C23H28N2O4/c1-4-28-20-12-8-6-10-17(20)22(26)25-21(15(2)3)23(27)24-18-13-14-29-19-11-7-5-9-16(18)19/h5-12,15,18,21H,4,13-14H2,1-3H3,(H,24,27)(H,25,26)/t18-,21+/m1/s1
InChIKeyJVYCCYBUDQMTGE-NQIIRXRSSA-N
XLogP3.48
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 8927895
2-acetamido-N-(3,4-dihydro-2H-chromen-4-yl)-3-methylbutanamide
CID 18115199
N-[(2S)-1-(3,4-dihydro-2H-chromen-4-ylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 55942917
N-[(2S)-1-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 8927888
N-[1-(3,4-dihydro-2H-chromen-4-ylamino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 55371020
(2S)-2-bromo-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-methylbutanamide
CID 93300419
(2S)-2-bromo-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-methylbutanamide
CID 93300423
2-bromo-N-(3,4-dihydro-2H-chromen-4-yl)-3-methylbutanamide
CID 43244721
N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide
CID 9295659
N-[(2S)-1-(cyclopentylamino)-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 9208969
N-[(2S)-1-(4-chloroanilino)-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide
CID 2666159
2-ethoxy-N-[(2S)-3-methyl-1-(2-methylanilino)-1-oxobutan-2-yl]benzamide
CID 2599057

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide?
The IUPAC name of N-[(2S)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide (CID 8927905) is N-[(2S)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide.
What is the SMILES notation for N-[(2S)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide?
The canonical SMILES for N-[(2S)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide is CCOc1ccccc1C(=O)N[C@H](C(=O)N[C@@H]1CCOc2ccccc21)C(C)C.
What is the InChIKey of N-[(2S)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide?
The InChIKey is JVYCCYBUDQMTGE-NQIIRXRSSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-4-28-20-12-8-6-10-17(20)22(26)25-21(15(2)3)23(27)24-18-13-14-29-19-11-7-5-9-16(18)19/h5-12,15,18,21H,4,13-14H2,1-3H3,(H,24,27)(H,25,26)/t18-,21+/m1/s1.
What are the key properties of N-[(2S)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide?
N-[(2S)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide has a molecular weight of 396.49 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide is sourced from PubChem (CID 8927905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).