2-[(3S,5R,6S)-6-amino-5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxo-1-propan-2-ylpiperidin-3-yl]acetic acid

C22H24Cl2N2O3 — CID 138642316

IUPAC2-[(3S,5R,6S)-6-amino-5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxo-1-propan-2-ylpiperidin-3-yl]acetic acid
SMILESCC(C)N1C(=O)[C@H](CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@@]1(N)c1ccc(Cl)cc1
InChIInChI=1S/C22H24Cl2N2O3/c1-13(2)26-21(29)15(12-20(27)28)11-19(14-4-3-5-18(24)10-14)22(26,25)16-6-8-17(23)9-7-16/h3-10,13,15,19H,11-12,25H2,1-2H3,(H,27,28)/t15-,19+,22+/m0/s1
InChIKeyPGFCEWSDLQRPOL-VQPPSCEASA-N
MW435.35 g/mol
LogP4.62
Rot. Bonds5

About 2-[(3S,5R,6S)-6-amino-5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxo-1-propan-2-ylpiperidin-3-yl]acetic acid

2-[(3S,5R,6S)-6-amino-5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxo-1-propan-2-ylpiperidin-3-yl]acetic acid (PubChem CID 138642316) has the molecular formula C22H24Cl2N2O3 and a molecular weight of 435.35 g/mol. Its IUPAC name is 2-[(3S,5R,6S)-6-amino-5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxo-1-propan-2-ylpiperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,5R,6S)-6-amino-5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxo-1-propan-2-ylpiperidin-3-yl]acetic acid
PubChem CID138642316
Molecular FormulaC22H24Cl2N2O3
Molecular Weight435.35 g/mol
Exact Mass434.12
IUPAC Name2-[(3S,5R,6S)-6-amino-5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxo-1-propan-2-ylpiperidin-3-yl]acetic acid
SMILESCC(C)N1C(=O)[C@H](CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@@]1(N)c1ccc(Cl)cc1
InChIInChI=1S/C22H24Cl2N2O3/c1-13(2)26-21(29)15(12-20(27)28)11-19(14-4-3-5-18(24)10-14)22(26,25)16-6-8-17(23)9-7-16/h3-10,13,15,19H,11-12,25H2,1-2H3,(H,27,28)/t15-,19+,22+/m0/s1
InChIKeyPGFCEWSDLQRPOL-VQPPSCEASA-N
XLogP4.62
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.35
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-2-oxopiperidin-3-yl]acetic acid
CID 67999748
2-[5-(3-chlorophenyl)-6-[2-(4-chlorophenyl)propan-2-yl]-6-methyl-2-oxopiperidin-3-yl]acetic acid
CID 89482239
2-[(3R,3'R,5'R)-6-chloro-5'-(3-chlorophenyl)-1'-(cyclopropylmethyl)-2,2'-dioxospiro[1H-indole-3,6'-piperidine]-3'-yl]acetic acid
CID 67999286
2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclopentylmethyl)-2-oxopiperidin-3-yl]acetic acid
CID 56591327
2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclobutylmethyl)-2-oxopiperidin-3-yl]acetic acid
CID 56591329
2-[(5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-methoxybutan-2-yl]-2-oxopiperidin-3-yl]acetic acid
CID 129153536
2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclopropylmethyl)-2-oxopiperidin-3-yl]acetic acid
CID 58573344
2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[4-(cyclopropylmethoxy)butan-2-yl]-2-oxopiperidin-3-yl]acetic acid
CID 89481438
(2R,3S,4R,5S)-4-amino-3-(3-chlorophenyl)-4-(4-chlorophenyl)-5-propan-2-ylpyrrolidine-2-carboxylic acid
CID 70235279
2-[(3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(2-hydroxy-2-methylpropoxy)butan-2-yl]-2-oxopiperidin-3-yl]acetic acid
CID 147865191
2-[3-(3-chlorophenyl)-2,4-dioxoazetidin-1-yl]acetic acid
CID 70623192
2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)propyl]-2-oxopiperidin-3-yl]acetic acid
CID 58573448

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5R,6S)-6-amino-5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxo-1-propan-2-ylpiperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3S,5R,6S)-6-amino-5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxo-1-propan-2-ylpiperidin-3-yl]acetic acid (CID 138642316) is 2-[(3S,5R,6S)-6-amino-5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxo-1-propan-2-ylpiperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S,5R,6S)-6-amino-5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxo-1-propan-2-ylpiperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S,5R,6S)-6-amino-5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxo-1-propan-2-ylpiperidin-3-yl]acetic acid is CC(C)N1C(=O)[C@H](CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@@]1(N)c1ccc(Cl)cc1.
What is the InChIKey of 2-[(3S,5R,6S)-6-amino-5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxo-1-propan-2-ylpiperidin-3-yl]acetic acid?
The InChIKey is PGFCEWSDLQRPOL-VQPPSCEASA-N. The full InChI is InChI=1S/C22H24Cl2N2O3/c1-13(2)26-21(29)15(12-20(27)28)11-19(14-4-3-5-18(24)10-14)22(26,25)16-6-8-17(23)9-7-16/h3-10,13,15,19H,11-12,25H2,1-2H3,(H,27,28)/t15-,19+,22+/m0/s1.
What are the key properties of 2-[(3S,5R,6S)-6-amino-5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxo-1-propan-2-ylpiperidin-3-yl]acetic acid?
2-[(3S,5R,6S)-6-amino-5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxo-1-propan-2-ylpiperidin-3-yl]acetic acid has a molecular weight of 435.35 g/mol, XLogP of 4.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5R,6S)-6-amino-5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxo-1-propan-2-ylpiperidin-3-yl]acetic acid is sourced from PubChem (CID 138642316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).