(3R)-3-[[(2S)-1-(3,5-dichlorophenyl)sulfonylazetidine-2-carbonyl]amino]-3-(3-methoxy-4-phenylphenyl)propanoic acid

C26H24Cl2N2O6S — CID 101196373

IUPAC(3R)-3-[[(2S)-1-(3,5-dichlorophenyl)sulfonylazetidine-2-carbonyl]amino]-3-(3-methoxy-4-phenylphenyl)propanoic acid
SMILESCOc1cc([C@@H](CC(=O)O)NC(=O)[C@@H]2CCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)ccc1-c1ccccc1
InChIInChI=1S/C26H24Cl2N2O6S/c1-36-24-11-17(7-8-21(24)16-5-3-2-4-6-16)22(15-25(31)32)29-26(33)23-9-10-30(23)37(34,35)20-13-18(27)12-19(28)14-20/h2-8,11-14,22-23H,9-10,15H2,1H3,(H,29,33)(H,31,32)/t22-,23+/m1/s1
InChIKeyRTXLVZSMSVOVSI-PKTZIBPZSA-N
MW563.46 g/mol
LogP4.76
Rot. Bonds9

About (3R)-3-[[(2S)-1-(3,5-dichlorophenyl)sulfonylazetidine-2-carbonyl]amino]-3-(3-methoxy-4-phenylphenyl)propanoic acid

(3R)-3-[[(2S)-1-(3,5-dichlorophenyl)sulfonylazetidine-2-carbonyl]amino]-3-(3-methoxy-4-phenylphenyl)propanoic acid (PubChem CID 101196373) has the molecular formula C26H24Cl2N2O6S and a molecular weight of 563.46 g/mol. Its IUPAC name is (3R)-3-[[(2S)-1-(3,5-dichlorophenyl)sulfonylazetidine-2-carbonyl]amino]-3-(3-methoxy-4-phenylphenyl)propanoic acid.

Molecular Properties

Compound Name(3R)-3-[[(2S)-1-(3,5-dichlorophenyl)sulfonylazetidine-2-carbonyl]amino]-3-(3-methoxy-4-phenylphenyl)propanoic acid
PubChem CID101196373
Molecular FormulaC26H24Cl2N2O6S
Molecular Weight563.46 g/mol
Exact Mass562.07
IUPAC Name(3R)-3-[[(2S)-1-(3,5-dichlorophenyl)sulfonylazetidine-2-carbonyl]amino]-3-(3-methoxy-4-phenylphenyl)propanoic acid
SMILESCOc1cc([C@@H](CC(=O)O)NC(=O)[C@@H]2CCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)ccc1-c1ccccc1
InChIInChI=1S/C26H24Cl2N2O6S/c1-36-24-11-17(7-8-21(24)16-5-3-2-4-6-16)22(15-25(31)32)29-26(33)23-9-10-30(23)37(34,35)20-13-18(27)12-19(28)14-20/h2-8,11-14,22-23H,9-10,15H2,1H3,(H,29,33)(H,31,32)/t22-,23+/m1/s1
InChIKeyRTXLVZSMSVOVSI-PKTZIBPZSA-N
XLogP4.76
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.46
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(2-methoxyphenyl)phenyl]propanoic acid
CID 101196367
(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylazetidine-2-carbothioyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid
CID 20726167
2-[4-[(2S)-2-carboxy-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]ethyl]phenyl]benzoic acid
CID 20687428
(3R)-3-(3-benzyl-1,2,4-oxadiazol-5-yl)-3-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 20599248
methyl 2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-naphthalen-2-yl-3-oxopropanoate
CID 165341681
2-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 108789752
2-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 108789817
(2S)-1-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(2-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 100591301
(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-pyridin-3-ylpropanoic acid
CID 20793889
1-(benzenesulfonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]azetidine-2-carboxamide
CID 86776230
3-(cyclohexanecarbonylamino)-3-(3,4-dimethoxyphenyl)propanoic acid
CID 3621497
1-(benzenesulfonyl)-N-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxamide
CID 46586257

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(2S)-1-(3,5-dichlorophenyl)sulfonylazetidine-2-carbonyl]amino]-3-(3-methoxy-4-phenylphenyl)propanoic acid?
The IUPAC name of (3R)-3-[[(2S)-1-(3,5-dichlorophenyl)sulfonylazetidine-2-carbonyl]amino]-3-(3-methoxy-4-phenylphenyl)propanoic acid (CID 101196373) is (3R)-3-[[(2S)-1-(3,5-dichlorophenyl)sulfonylazetidine-2-carbonyl]amino]-3-(3-methoxy-4-phenylphenyl)propanoic acid.
What is the SMILES notation for (3R)-3-[[(2S)-1-(3,5-dichlorophenyl)sulfonylazetidine-2-carbonyl]amino]-3-(3-methoxy-4-phenylphenyl)propanoic acid?
The canonical SMILES for (3R)-3-[[(2S)-1-(3,5-dichlorophenyl)sulfonylazetidine-2-carbonyl]amino]-3-(3-methoxy-4-phenylphenyl)propanoic acid is COc1cc([C@@H](CC(=O)O)NC(=O)[C@@H]2CCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)ccc1-c1ccccc1.
What is the InChIKey of (3R)-3-[[(2S)-1-(3,5-dichlorophenyl)sulfonylazetidine-2-carbonyl]amino]-3-(3-methoxy-4-phenylphenyl)propanoic acid?
The InChIKey is RTXLVZSMSVOVSI-PKTZIBPZSA-N. The full InChI is InChI=1S/C26H24Cl2N2O6S/c1-36-24-11-17(7-8-21(24)16-5-3-2-4-6-16)22(15-25(31)32)29-26(33)23-9-10-30(23)37(34,35)20-13-18(27)12-19(28)14-20/h2-8,11-14,22-23H,9-10,15H2,1H3,(H,29,33)(H,31,32)/t22-,23+/m1/s1.
What are the key properties of (3R)-3-[[(2S)-1-(3,5-dichlorophenyl)sulfonylazetidine-2-carbonyl]amino]-3-(3-methoxy-4-phenylphenyl)propanoic acid?
(3R)-3-[[(2S)-1-(3,5-dichlorophenyl)sulfonylazetidine-2-carbonyl]amino]-3-(3-methoxy-4-phenylphenyl)propanoic acid has a molecular weight of 563.46 g/mol, XLogP of 4.76, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(2S)-1-(3,5-dichlorophenyl)sulfonylazetidine-2-carbonyl]amino]-3-(3-methoxy-4-phenylphenyl)propanoic acid is sourced from PubChem (CID 101196373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).