(3S)-4-[[(3S,4S)-6-acetyl-4-[(3-chloro-4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxy]-3-amino-4-oxobutanoic acid

C24H24ClFN2O7 — CID 118197397

IUPAC(3S)-4-[[(3S,4S)-6-acetyl-4-[(3-chloro-4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxy]-3-amino-4-oxobutanoic acid
SMILESCC(=O)c1ccc2c(c1)[C@H](NC(=O)c1ccc(F)c(Cl)c1)[C@H](OC(=O)[C@@H](N)CC(=O)O)C(C)(C)O2
InChIInChI=1S/C24H24ClFN2O7/c1-11(29)12-5-7-18-14(8-12)20(28-22(32)13-4-6-16(26)15(25)9-13)21(24(2,3)35-18)34-23(33)17(27)10-19(30)31/h4-9,17,20-21H,10,27H2,1-3H3,(H,28,32)(H,30,31)/t17-,20-,21-/m0/s1
InChIKeyVIRIQPJQLWJSNE-YYWHXJBOSA-N
MW506.91 g/mol
LogP3.04
Rot. Bonds7

About (3S)-4-[[(3S,4S)-6-acetyl-4-[(3-chloro-4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxy]-3-amino-4-oxobutanoic acid

(3S)-4-[[(3S,4S)-6-acetyl-4-[(3-chloro-4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxy]-3-amino-4-oxobutanoic acid (PubChem CID 118197397) has the molecular formula C24H24ClFN2O7 and a molecular weight of 506.91 g/mol. Its IUPAC name is (3S)-4-[[(3S,4S)-6-acetyl-4-[(3-chloro-4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxy]-3-amino-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-[[(3S,4S)-6-acetyl-4-[(3-chloro-4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxy]-3-amino-4-oxobutanoic acid
PubChem CID118197397
Molecular FormulaC24H24ClFN2O7
Molecular Weight506.91 g/mol
Exact Mass506.13
IUPAC Name(3S)-4-[[(3S,4S)-6-acetyl-4-[(3-chloro-4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxy]-3-amino-4-oxobutanoic acid
SMILESCC(=O)c1ccc2c(c1)[C@H](NC(=O)c1ccc(F)c(Cl)c1)[C@H](OC(=O)[C@@H](N)CC(=O)O)C(C)(C)O2
InChIInChI=1S/C24H24ClFN2O7/c1-11(29)12-5-7-18-14(8-12)20(28-22(32)13-4-6-16(26)15(25)9-13)21(24(2,3)35-18)34-23(33)17(27)10-19(30)31/h4-9,17,20-21H,10,27H2,1-3H3,(H,28,32)(H,30,31)/t17-,20-,21-/m0/s1
InChIKeyVIRIQPJQLWJSNE-YYWHXJBOSA-N
XLogP3.04
TPSA145.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.91
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3S)-4-[[(3S,4S)-6-acetyl-4-[(3-chloro-4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxy]-3-amino-4-oxobutanoic acid with MolForge

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Related Compounds

[(3S,4S)-6-acetyl-4-[(3-chloro-4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate
CID 86267760
[(3S,4R)-6-acetyl-4-[(3-chloro-4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] 2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetate;hydrochloride
CID 90402508
[(3R,4S)-6-acetyl-4-[(3-chloro-4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl dihydrogen phosphate
CID 118197964
[(3S,4S)-6-acetyl-4-[[(3-chloro-4-fluorophenyl)-hydroxymethyl]amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] 2-[[(2S)-2-aminopropanoyl]amino]acetate
CID 163939192
[(3R,4R)-6-acetyl-4-[(4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] 2-(propan-2-ylamino)acetate
CID 118197947
N-(6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-chloro-2-fluorobenzamide
CID 67557547
[(3R,4S)-6-acetyl-4-[(3-chlorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl dihydrogen phosphate
CID 118197955
[(3S,4R)-6-acetyl-4-[(4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl dihydrogen phosphate
CID 118197383
sodium [(3R,4S)-6-acetyl-4-[(3-chlorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl hydrogen phosphate
CID 162309058
[(3R,4S)-6-acetyl-4-[(2,3-dichlorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] dihydrogen phosphate
CID 118197890
[(3R,4R)-6-acetyl-4-[(2,3-dichlorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] dihydrogen phosphate
CID 118197891
N-[(3R,4S)-6-chloro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-fluorobenzamide
CID 54520683

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(3S,4S)-6-acetyl-4-[(3-chloro-4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxy]-3-amino-4-oxobutanoic acid?
The IUPAC name of (3S)-4-[[(3S,4S)-6-acetyl-4-[(3-chloro-4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxy]-3-amino-4-oxobutanoic acid (CID 118197397) is (3S)-4-[[(3S,4S)-6-acetyl-4-[(3-chloro-4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxy]-3-amino-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-[[(3S,4S)-6-acetyl-4-[(3-chloro-4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxy]-3-amino-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-[[(3S,4S)-6-acetyl-4-[(3-chloro-4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxy]-3-amino-4-oxobutanoic acid is CC(=O)c1ccc2c(c1)[C@H](NC(=O)c1ccc(F)c(Cl)c1)[C@H](OC(=O)[C@@H](N)CC(=O)O)C(C)(C)O2.
What is the InChIKey of (3S)-4-[[(3S,4S)-6-acetyl-4-[(3-chloro-4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxy]-3-amino-4-oxobutanoic acid?
The InChIKey is VIRIQPJQLWJSNE-YYWHXJBOSA-N. The full InChI is InChI=1S/C24H24ClFN2O7/c1-11(29)12-5-7-18-14(8-12)20(28-22(32)13-4-6-16(26)15(25)9-13)21(24(2,3)35-18)34-23(33)17(27)10-19(30)31/h4-9,17,20-21H,10,27H2,1-3H3,(H,28,32)(H,30,31)/t17-,20-,21-/m0/s1.
What are the key properties of (3S)-4-[[(3S,4S)-6-acetyl-4-[(3-chloro-4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxy]-3-amino-4-oxobutanoic acid?
(3S)-4-[[(3S,4S)-6-acetyl-4-[(3-chloro-4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxy]-3-amino-4-oxobutanoic acid has a molecular weight of 506.91 g/mol, XLogP of 3.04, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[(3S,4S)-6-acetyl-4-[(3-chloro-4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxy]-3-amino-4-oxobutanoic acid is sourced from PubChem (CID 118197397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).