[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate

C21H20ClNO5 — CID 8641928

IUPAC[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
SMILESCC(=O)c1cccc(NC(=O)[C@H](C)OC(=O)[C@@H]2COc3ccc(Cl)cc3C2)c1
InChIInChI=1S/C21H20ClNO5/c1-12(24)14-4-3-5-18(10-14)23-20(25)13(2)28-21(26)16-8-15-9-17(22)6-7-19(15)27-11-16/h3-7,9-10,13,16H,8,11H2,1-2H3,(H,23,25)/t13-,16-/m0/s1
InChIKeyLIHRJGQOAJMUNS-BBRMVZONSA-N
MW401.85 g/mol
LogP3.66
Rot. Bonds5

About [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate

[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate (PubChem CID 8641928) has the molecular formula C21H20ClNO5 and a molecular weight of 401.85 g/mol. Its IUPAC name is [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
PubChem CID8641928
Molecular FormulaC21H20ClNO5
Molecular Weight401.85 g/mol
Exact Mass401.10
IUPAC Name[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
SMILESCC(=O)c1cccc(NC(=O)[C@H](C)OC(=O)[C@@H]2COc3ccc(Cl)cc3C2)c1
InChIInChI=1S/C21H20ClNO5/c1-12(24)14-4-3-5-18(10-14)23-20(25)13(2)28-21(26)16-8-15-9-17(22)6-7-19(15)27-11-16/h3-7,9-10,13,16H,8,11H2,1-2H3,(H,23,25)/t13-,16-/m0/s1
InChIKeyLIHRJGQOAJMUNS-BBRMVZONSA-N
XLogP3.66
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(3-acetylanilino)-1-oxopropan-2-yl] 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 46621129
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8642870
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8643620
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8643971
[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8649502
6-chloro-N-[3-(2-methylpropanoylamino)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 55609725
[1-(2-nitroanilino)-1-oxopropan-2-yl] 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 46621606
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9406875
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8648995
[(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8645854
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 55420935
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate
CID 46638797

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
The IUPAC name of [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate (CID 8641928) is [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate.
What is the SMILES notation for [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
The canonical SMILES for [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate is CC(=O)c1cccc(NC(=O)[C@H](C)OC(=O)[C@@H]2COc3ccc(Cl)cc3C2)c1.
What is the InChIKey of [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
The InChIKey is LIHRJGQOAJMUNS-BBRMVZONSA-N. The full InChI is InChI=1S/C21H20ClNO5/c1-12(24)14-4-3-5-18(10-14)23-20(25)13(2)28-21(26)16-8-15-9-17(22)6-7-19(15)27-11-16/h3-7,9-10,13,16H,8,11H2,1-2H3,(H,23,25)/t13-,16-/m0/s1.
What are the key properties of [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate has a molecular weight of 401.85 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate is sourced from PubChem (CID 8641928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).