(2S)-2-[(3,3-dichloro-2-cyclobutylprop-2-enoyl)amino]-3-[4-[2,6-dimethoxy-4-(methoxymethyl)phenyl]phenyl]propanoic acid

C26H29Cl2NO6 — CID 143079654

IUPAC(2S)-2-[(3,3-dichloro-2-cyclobutylprop-2-enoyl)amino]-3-[4-[2,6-dimethoxy-4-(methoxymethyl)phenyl]phenyl]propanoic acid
SMILESCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)C(=C(Cl)Cl)C3CCC3)C(=O)O)cc2)c(OC)c1
InChIInChI=1S/C26H29Cl2NO6/c1-33-14-16-12-20(34-2)22(21(13-16)35-3)18-9-7-15(8-10-18)11-19(26(31)32)29-25(30)23(24(27)28)17-5-4-6-17/h7-10,12-13,17,19H,4-6,11,14H2,1-3H3,(H,29,30)(H,31,32)/t19-/m0/s1
InChIKeyMJOFJPQPHSFETI-IBGZPJMESA-N
MW522.43 g/mol
LogP5.12
Rot. Bonds11

About (2S)-2-[(3,3-dichloro-2-cyclobutylprop-2-enoyl)amino]-3-[4-[2,6-dimethoxy-4-(methoxymethyl)phenyl]phenyl]propanoic acid

(2S)-2-[(3,3-dichloro-2-cyclobutylprop-2-enoyl)amino]-3-[4-[2,6-dimethoxy-4-(methoxymethyl)phenyl]phenyl]propanoic acid (PubChem CID 143079654) has the molecular formula C26H29Cl2NO6 and a molecular weight of 522.43 g/mol. Its IUPAC name is (2S)-2-[(3,3-dichloro-2-cyclobutylprop-2-enoyl)amino]-3-[4-[2,6-dimethoxy-4-(methoxymethyl)phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3,3-dichloro-2-cyclobutylprop-2-enoyl)amino]-3-[4-[2,6-dimethoxy-4-(methoxymethyl)phenyl]phenyl]propanoic acid
PubChem CID143079654
Molecular FormulaC26H29Cl2NO6
Molecular Weight522.43 g/mol
Exact Mass521.14
IUPAC Name(2S)-2-[(3,3-dichloro-2-cyclobutylprop-2-enoyl)amino]-3-[4-[2,6-dimethoxy-4-(methoxymethyl)phenyl]phenyl]propanoic acid
SMILESCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)C(=C(Cl)Cl)C3CCC3)C(=O)O)cc2)c(OC)c1
InChIInChI=1S/C26H29Cl2NO6/c1-33-14-16-12-20(34-2)22(21(13-16)35-3)18-9-7-15(8-10-18)11-19(26(31)32)29-25(30)23(24(27)28)17-5-4-6-17/h7-10,12-13,17,19H,4-6,11,14H2,1-3H3,(H,29,30)(H,31,32)/t19-/m0/s1
InChIKeyMJOFJPQPHSFETI-IBGZPJMESA-N
XLogP5.12
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.43
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(3,3-dichloro-2-cyclobutylprop-2-enoyl)amino]-3-[4-[2,6-dimethoxy-4-(2,2,2-trifluoroethoxymethyl)phenyl]phenyl]propanoic acid
CID 143079615
(2S)-2-[(3,3-dichloro-2-methylprop-2-enoyl)amino]-3-[4-[2,6-dimethoxy-4-(propoxymethyl)phenyl]phenyl]propanoic acid
CID 143079599
(2S)-2-[[(2Z)-2-cyclohexyl-2-methoxyiminoacetyl]amino]-3-[4-[2,6-dimethoxy-4-(methylsulfanylmethyl)phenyl]phenyl]propanoic acid
CID 143079617
(2S)-3-[4-[2,6-dimethoxy-4-(2-methoxyethoxymethyl)phenyl]phenyl]-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoic acid
CID 146217461
3-[4-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]phenyl]-2-(pyrrolidine-2-carbonylamino)propanoic acid
CID 146217516
ethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2,6-dimethoxy-4-(methoxymethyl)phenyl]phenyl]propanoate
CID 66843036
(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]phenyl]-2-(ethylamino)propanoic acid
CID 66879127
3-[4-[2,6-dimethoxy-4-(2-methoxyethoxymethyl)phenyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 146217483
(2S)-3-[4-(4-acetamido-2,6-dimethoxyphenyl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
CID 54276035
4-[[(1S)-2-[4-(4-carbamoyl-2,6-dimethoxyphenyl)phenyl]-1-carboxyethyl]carbamoyl]-3,5-dichlorocyclohexa-2,4-diene-1-carboxylic acid
CID 142344085
4-[[1-carboxy-2-[4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenyl]ethyl]carbamoyl]-3,5-dichlorobenzoic acid
CID 142344086
4-[[(1S)-1-carboxy-2-[4-[2-methoxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-6-methylphenyl]phenyl]ethyl]carbamoyl]-3,5-dichlorobenzoic acid
CID 158300398

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,3-dichloro-2-cyclobutylprop-2-enoyl)amino]-3-[4-[2,6-dimethoxy-4-(methoxymethyl)phenyl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(3,3-dichloro-2-cyclobutylprop-2-enoyl)amino]-3-[4-[2,6-dimethoxy-4-(methoxymethyl)phenyl]phenyl]propanoic acid (CID 143079654) is (2S)-2-[(3,3-dichloro-2-cyclobutylprop-2-enoyl)amino]-3-[4-[2,6-dimethoxy-4-(methoxymethyl)phenyl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(3,3-dichloro-2-cyclobutylprop-2-enoyl)amino]-3-[4-[2,6-dimethoxy-4-(methoxymethyl)phenyl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(3,3-dichloro-2-cyclobutylprop-2-enoyl)amino]-3-[4-[2,6-dimethoxy-4-(methoxymethyl)phenyl]phenyl]propanoic acid is COCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)C(=C(Cl)Cl)C3CCC3)C(=O)O)cc2)c(OC)c1.
What is the InChIKey of (2S)-2-[(3,3-dichloro-2-cyclobutylprop-2-enoyl)amino]-3-[4-[2,6-dimethoxy-4-(methoxymethyl)phenyl]phenyl]propanoic acid?
The InChIKey is MJOFJPQPHSFETI-IBGZPJMESA-N. The full InChI is InChI=1S/C26H29Cl2NO6/c1-33-14-16-12-20(34-2)22(21(13-16)35-3)18-9-7-15(8-10-18)11-19(26(31)32)29-25(30)23(24(27)28)17-5-4-6-17/h7-10,12-13,17,19H,4-6,11,14H2,1-3H3,(H,29,30)(H,31,32)/t19-/m0/s1.
What are the key properties of (2S)-2-[(3,3-dichloro-2-cyclobutylprop-2-enoyl)amino]-3-[4-[2,6-dimethoxy-4-(methoxymethyl)phenyl]phenyl]propanoic acid?
(2S)-2-[(3,3-dichloro-2-cyclobutylprop-2-enoyl)amino]-3-[4-[2,6-dimethoxy-4-(methoxymethyl)phenyl]phenyl]propanoic acid has a molecular weight of 522.43 g/mol, XLogP of 5.12, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,3-dichloro-2-cyclobutylprop-2-enoyl)amino]-3-[4-[2,6-dimethoxy-4-(methoxymethyl)phenyl]phenyl]propanoic acid is sourced from PubChem (CID 143079654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).