(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-ethyl-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]propanoate

C23H22Cl2N3O4- — CID 20773558

IUPAC(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-ethyl-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]propanoate
SMILESCCC1=C(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)[O-])C(C)(C)C1=O
InChIInChI=1S/C23H23Cl2N3O4/c1-4-14-19(23(2,3)20(14)29)28-17(22(31)32)9-12-5-7-13(8-6-12)27-21(30)18-15(24)10-26-11-16(18)25/h5-8,10-11,17,28H,4,9H2,1-3H3,(H,27,30)(H,31,32)/p-1/t17-/m0/s1
InChIKeyKBMIJAYVLYMUEI-KRWDZBQOSA-M
MW475.35 g/mol
LogP3.16
Rot. Bonds8

About (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-ethyl-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]propanoate

(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-ethyl-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]propanoate (PubChem CID 20773558) has the molecular formula C23H22Cl2N3O4- and a molecular weight of 475.35 g/mol. Its IUPAC name is (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-ethyl-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]propanoate.

Molecular Properties

Compound Name(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-ethyl-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]propanoate
PubChem CID20773558
Molecular FormulaC23H22Cl2N3O4-
Molecular Weight475.35 g/mol
Exact Mass474.10
IUPAC Name(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-ethyl-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]propanoate
SMILESCCC1=C(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)[O-])C(C)(C)C1=O
InChIInChI=1S/C23H23Cl2N3O4/c1-4-14-19(23(2,3)20(14)29)28-17(22(31)32)9-12-5-7-13(8-6-12)27-21(30)18-15(24)10-26-11-16(18)25/h5-8,10-11,17,28H,4,9H2,1-3H3,(H,27,30)(H,31,32)/p-1/t17-/m0/s1
InChIKeyKBMIJAYVLYMUEI-KRWDZBQOSA-M
XLogP3.16
TPSA111.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.35
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-hexyl-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]propanoic acid
CID 87462361
(2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 10482036
(2S)-2-[(2-bromo-3-oxospiro[3.6]dec-1-en-1-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 20773532
(2S)-2-[[(4R)-4-benzyl-4-methyl-3-oxocyclobuten-1-yl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 87461915
(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(3-oxo-2-propan-2-ylsulfanylspiro[3.5]non-1-en-1-yl)amino]propanoic acid
CID 10303167
ethyl 2-[(7-acetyl-2-bromo-3-oxo-7-azaspiro[3.5]non-1-en-1-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate
CID 142698000
(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(4-ethyl-2,2-dimethyl-3-oxocyclobutylidene)amino]propanoic acid
CID 91532594
propan-2-yl (2S)-2-[(2-bromo-3-oxo-7-oxaspiro[3.5]non-1-en-1-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate
CID 87582109
ethyl (2S)-2-[(2-bromo-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-3-[5-[(3,5-dichloropyridine-4-carbonyl)amino]-2-pyridinyl]propanoate
CID 87582441
ethyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(3-oxocyclohexen-1-yl)amino]propanoate
CID 69375736
3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[di(propan-2-yl)sulfamoylamino]propanoic acid
CID 11409756
(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-(1,3-dithian-2-yl)-3-oxospiro[3.5]non-1-en-1-yl]amino]propanoic acid
CID 10886589

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-ethyl-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]propanoate?
The IUPAC name of (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-ethyl-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]propanoate (CID 20773558) is (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-ethyl-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]propanoate.
What is the SMILES notation for (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-ethyl-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]propanoate?
The canonical SMILES for (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-ethyl-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]propanoate is CCC1=C(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)[O-])C(C)(C)C1=O.
What is the InChIKey of (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-ethyl-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]propanoate?
The InChIKey is KBMIJAYVLYMUEI-KRWDZBQOSA-M. The full InChI is InChI=1S/C23H23Cl2N3O4/c1-4-14-19(23(2,3)20(14)29)28-17(22(31)32)9-12-5-7-13(8-6-12)27-21(30)18-15(24)10-26-11-16(18)25/h5-8,10-11,17,28H,4,9H2,1-3H3,(H,27,30)(H,31,32)/p-1/t17-/m0/s1.
What are the key properties of (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-ethyl-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]propanoate?
(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-ethyl-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]propanoate has a molecular weight of 475.35 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-ethyl-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]propanoate is sourced from PubChem (CID 20773558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).