(3R)-6-(4-chlorophenyl)-3-(1,3-diacetyloxypropan-2-ylcarbamoyl)hexanoic acid

C20H26ClNO7 — CID 139749807

IUPAC(3R)-6-(4-chlorophenyl)-3-(1,3-diacetyloxypropan-2-ylcarbamoyl)hexanoic acid
SMILESCC(=O)OCC(COC(C)=O)NC(=O)[C@H](CCCc1ccc(Cl)cc1)CC(=O)O
InChIInChI=1S/C20H26ClNO7/c1-13(23)28-11-18(12-29-14(2)24)22-20(27)16(10-19(25)26)5-3-4-15-6-8-17(21)9-7-15/h6-9,16,18H,3-5,10-12H2,1-2H3,(H,22,27)(H,25,26)/t16-/m1/s1
InChIKeyZGAXFIBQQKSHPM-MRXNPFEDSA-N
MW427.88 g/mol
LogP2.36
Rot. Bonds12

About (3R)-6-(4-chlorophenyl)-3-(1,3-diacetyloxypropan-2-ylcarbamoyl)hexanoic acid

(3R)-6-(4-chlorophenyl)-3-(1,3-diacetyloxypropan-2-ylcarbamoyl)hexanoic acid (PubChem CID 139749807) has the molecular formula C20H26ClNO7 and a molecular weight of 427.88 g/mol. Its IUPAC name is (3R)-6-(4-chlorophenyl)-3-(1,3-diacetyloxypropan-2-ylcarbamoyl)hexanoic acid.

Molecular Properties

Compound Name(3R)-6-(4-chlorophenyl)-3-(1,3-diacetyloxypropan-2-ylcarbamoyl)hexanoic acid
PubChem CID139749807
Molecular FormulaC20H26ClNO7
Molecular Weight427.88 g/mol
Exact Mass427.14
IUPAC Name(3R)-6-(4-chlorophenyl)-3-(1,3-diacetyloxypropan-2-ylcarbamoyl)hexanoic acid
SMILESCC(=O)OCC(COC(C)=O)NC(=O)[C@H](CCCc1ccc(Cl)cc1)CC(=O)O
InChIInChI=1S/C20H26ClNO7/c1-13(23)28-11-18(12-29-14(2)24)22-20(27)16(10-19(25)26)5-3-4-15-6-8-17(21)9-7-15/h6-9,16,18H,3-5,10-12H2,1-2H3,(H,22,27)(H,25,26)/t16-/m1/s1
InChIKeyZGAXFIBQQKSHPM-MRXNPFEDSA-N
XLogP2.36
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.88
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R)-6-(4-chlorophenyl)-3-(1,3-diacetyloxypropan-2-ylcarbamoyl)hexanoic acid with MolForge

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Related Compounds

(3R)-3-[[(2S,3R)-3-acetyloxy-5-(methylamino)-5-oxo-1-phenylpentan-2-yl]carbamoyl]-6-(4-chlorophenyl)hexanoic acid
CID 139749808
(3S)-3-amino-6-(4-chlorophenyl)hexanoic acid
CID 58633540
(3R)-3-methoxycarbonyl-6-phenylhexanoic acid
CID 67881908
tert-butyl (3R)-3-[[(2S,3R)-3-acetyloxy-5-(methylamino)-5-oxo-1-phenylpentan-2-yl]carbamoyl]-6-(4-chlorophenyl)hexanoate
CID 139749749
6-(4-chlorophenyl)hexyl acetate
CID 139787467
3-[(1-amino-4-methyl-1-oxopentan-2-yl)carbamoyl]-6-[4-(2-hydroxyethyl)phenyl]hexanoic acid
CID 141017676
3-[(1-amino-4-methyl-1-oxopentan-2-yl)carbamoyl]-6-[4-(3-hydroxypropyl)phenyl]hexanoic acid
CID 141017603
2-[3-(4-methoxyphenyl)propyl]butanedioic acid
CID 54505508
3-chloro-5-(4-chlorophenyl)pentanoic acid
CID 22472002
3-[[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]-6-(4-phenylphenyl)hexanoic acid
CID 70183878
diethyl 2-[3-(4-chlorophenyl)propyl]propanedioate
CID 54537439
(2S)-2-[(4-chlorophenyl)methyl]butanedioic acid
CID 911262

Frequently Asked Questions

What is the IUPAC name of (3R)-6-(4-chlorophenyl)-3-(1,3-diacetyloxypropan-2-ylcarbamoyl)hexanoic acid?
The IUPAC name of (3R)-6-(4-chlorophenyl)-3-(1,3-diacetyloxypropan-2-ylcarbamoyl)hexanoic acid (CID 139749807) is (3R)-6-(4-chlorophenyl)-3-(1,3-diacetyloxypropan-2-ylcarbamoyl)hexanoic acid.
What is the SMILES notation for (3R)-6-(4-chlorophenyl)-3-(1,3-diacetyloxypropan-2-ylcarbamoyl)hexanoic acid?
The canonical SMILES for (3R)-6-(4-chlorophenyl)-3-(1,3-diacetyloxypropan-2-ylcarbamoyl)hexanoic acid is CC(=O)OCC(COC(C)=O)NC(=O)[C@H](CCCc1ccc(Cl)cc1)CC(=O)O.
What is the InChIKey of (3R)-6-(4-chlorophenyl)-3-(1,3-diacetyloxypropan-2-ylcarbamoyl)hexanoic acid?
The InChIKey is ZGAXFIBQQKSHPM-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H26ClNO7/c1-13(23)28-11-18(12-29-14(2)24)22-20(27)16(10-19(25)26)5-3-4-15-6-8-17(21)9-7-15/h6-9,16,18H,3-5,10-12H2,1-2H3,(H,22,27)(H,25,26)/t16-/m1/s1.
What are the key properties of (3R)-6-(4-chlorophenyl)-3-(1,3-diacetyloxypropan-2-ylcarbamoyl)hexanoic acid?
(3R)-6-(4-chlorophenyl)-3-(1,3-diacetyloxypropan-2-ylcarbamoyl)hexanoic acid has a molecular weight of 427.88 g/mol, XLogP of 2.36, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-(4-chlorophenyl)-3-(1,3-diacetyloxypropan-2-ylcarbamoyl)hexanoic acid is sourced from PubChem (CID 139749807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).