(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-(1,1-dioxothiane-4-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid

C27H28Cl2N2O6S — CID 68927849

IUPAC(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-(1,1-dioxothiane-4-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(C2=CCN(C(=O)C3CCS(=O)(=O)CC3)CC2)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIInChI=1S/C27H28Cl2N2O6S/c28-21-2-1-3-22(29)24(21)25(32)30-23(27(34)35)16-17-4-6-18(7-5-17)19-8-12-31(13-9-19)26(33)20-10-14-38(36,37)15-11-20/h1-8,20,23H,9-16H2,(H,30,32)(H,34,35)/t23-/m0/s1
InChIKeyAVZOCZRGQKFHMH-QHCPKHFHSA-N
MW579.50 g/mol
LogP3.86
Rot. Bonds7

About (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-(1,1-dioxothiane-4-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-(1,1-dioxothiane-4-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid (PubChem CID 68927849) has the molecular formula C27H28Cl2N2O6S and a molecular weight of 579.50 g/mol. Its IUPAC name is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-(1,1-dioxothiane-4-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-(1,1-dioxothiane-4-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid
PubChem CID68927849
Molecular FormulaC27H28Cl2N2O6S
Molecular Weight579.50 g/mol
Exact Mass578.10
IUPAC Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-(1,1-dioxothiane-4-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(C2=CCN(C(=O)C3CCS(=O)(=O)CC3)CC2)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIInChI=1S/C27H28Cl2N2O6S/c28-21-2-1-3-22(29)24(21)25(32)30-23(27(34)35)16-17-4-6-18(7-5-17)19-8-12-31(13-9-19)26(33)20-10-14-38(36,37)15-11-20/h1-8,20,23H,9-16H2,(H,30,32)(H,34,35)/t23-/m0/s1
InChIKeyAVZOCZRGQKFHMH-QHCPKHFHSA-N
XLogP3.86
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.50
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-[4-(1-benzoyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
CID 68806150
(2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1-(3-fluorobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid
CID 68808154
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-[(3-methoxyphenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid
CID 68930389
(2S)-3-[4-[1-(2-chlorobenzoyl)piperidin-4-yl]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
CID 68803048
(2S)-3-[5-[1-(2,1-benzoxazole-3-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-pyridinyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
CID 16739999
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]propanoic acid;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]propanoate
CID 160795093
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[(3R)-1-[(4-methylphenyl)methyl]piperidin-3-yl]oxyphenyl]propanoic acid
CID 24967601
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-(2-fluorobenzoyl)piperidin-4-yl]phenyl]propanoic acid
CID 68800651
(2R)-2-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]-3-phenylpropanoic acid
CID 93306016
(2S)-3-[4-[(2-chloro-6-methylbenzoyl)amino]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
CID 54097884
2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 146156541
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-(4-methoxybenzoyl)piperidin-4-yl]phenyl]propanoic acid
CID 68801227

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-(1,1-dioxothiane-4-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-(1,1-dioxothiane-4-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid (CID 68927849) is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-(1,1-dioxothiane-4-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-(1,1-dioxothiane-4-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-(1,1-dioxothiane-4-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid is O=C(N[C@@H](Cc1ccc(C2=CCN(C(=O)C3CCS(=O)(=O)CC3)CC2)cc1)C(=O)O)c1c(Cl)cccc1Cl.
What is the InChIKey of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-(1,1-dioxothiane-4-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid?
The InChIKey is AVZOCZRGQKFHMH-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H28Cl2N2O6S/c28-21-2-1-3-22(29)24(21)25(32)30-23(27(34)35)16-17-4-6-18(7-5-17)19-8-12-31(13-9-19)26(33)20-10-14-38(36,37)15-11-20/h1-8,20,23H,9-16H2,(H,30,32)(H,34,35)/t23-/m0/s1.
What are the key properties of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-(1,1-dioxothiane-4-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid?
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-(1,1-dioxothiane-4-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid has a molecular weight of 579.50 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-(1,1-dioxothiane-4-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid is sourced from PubChem (CID 68927849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).