(2S)-2-[[2,6-dichloro-4-[(E)-4-[methoxy-(3-methoxyphenyl)phosphoryl]but-3-en-2-yl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid

C29H30Cl2NO8PS — CID 137391166

IUPAC(2S)-2-[[2,6-dichloro-4-[(E)-4-[methoxy-(3-methoxyphenyl)phosphoryl]but-3-en-2-yl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
SMILESCOc1cccc(P(=O)(/C=C/C(C)c2cc(Cl)c(C(=O)N[C@@H](Cc3cccc(S(C)(=O)=O)c3)C(=O)O)c(Cl)c2)OC)c1
InChIInChI=1S/C29H30Cl2NO8PS/c1-18(11-12-41(36,40-3)22-9-6-8-21(17-22)39-2)20-15-24(30)27(25(31)16-20)28(33)32-26(29(34)35)14-19-7-5-10-23(13-19)42(4,37)38/h5-13,15-18,26H,14H2,1-4H3,(H,32,33)(H,34,35)/b12-11+/t18?,26-,41?/m0/s1
InChIKeyQEBGREWCAKLOOU-WWXQENSRSA-N
MW654.51 g/mol
LogP5.70
Rot. Bonds12

About (2S)-2-[[2,6-dichloro-4-[(E)-4-[methoxy-(3-methoxyphenyl)phosphoryl]but-3-en-2-yl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid

(2S)-2-[[2,6-dichloro-4-[(E)-4-[methoxy-(3-methoxyphenyl)phosphoryl]but-3-en-2-yl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid (PubChem CID 137391166) has the molecular formula C29H30Cl2NO8PS and a molecular weight of 654.51 g/mol. Its IUPAC name is (2S)-2-[[2,6-dichloro-4-[(E)-4-[methoxy-(3-methoxyphenyl)phosphoryl]but-3-en-2-yl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2,6-dichloro-4-[(E)-4-[methoxy-(3-methoxyphenyl)phosphoryl]but-3-en-2-yl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
PubChem CID137391166
Molecular FormulaC29H30Cl2NO8PS
Molecular Weight654.51 g/mol
Exact Mass653.08
IUPAC Name(2S)-2-[[2,6-dichloro-4-[(E)-4-[methoxy-(3-methoxyphenyl)phosphoryl]but-3-en-2-yl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
SMILESCOc1cccc(P(=O)(/C=C/C(C)c2cc(Cl)c(C(=O)N[C@@H](Cc3cccc(S(C)(=O)=O)c3)C(=O)O)c(Cl)c2)OC)c1
InChIInChI=1S/C29H30Cl2NO8PS/c1-18(11-12-41(36,40-3)22-9-6-8-21(17-22)39-2)20-15-24(30)27(25(31)16-20)28(33)32-26(29(34)35)14-19-7-5-10-23(13-19)42(4,37)38/h5-13,15-18,26H,14H2,1-4H3,(H,32,33)(H,34,35)/b12-11+/t18?,26-,41?/m0/s1
InChIKeyQEBGREWCAKLOOU-WWXQENSRSA-N
XLogP5.70
TPSA136.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.51
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-2-[[2,6-dichloro-4-[(E)-4-[methoxy-(3-methoxyphenyl)phosphoryl]but-3-en-2-yl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2,6-dichloro-4-[(E)-4-[methoxy-(3-methoxyphenyl)phosphoryl]but-3-en-2-yl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid?
The IUPAC name of (2S)-2-[[2,6-dichloro-4-[(E)-4-[methoxy-(3-methoxyphenyl)phosphoryl]but-3-en-2-yl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid (CID 137391166) is (2S)-2-[[2,6-dichloro-4-[(E)-4-[methoxy-(3-methoxyphenyl)phosphoryl]but-3-en-2-yl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[2,6-dichloro-4-[(E)-4-[methoxy-(3-methoxyphenyl)phosphoryl]but-3-en-2-yl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[2,6-dichloro-4-[(E)-4-[methoxy-(3-methoxyphenyl)phosphoryl]but-3-en-2-yl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid is COc1cccc(P(=O)(/C=C/C(C)c2cc(Cl)c(C(=O)N[C@@H](Cc3cccc(S(C)(=O)=O)c3)C(=O)O)c(Cl)c2)OC)c1.
What is the InChIKey of (2S)-2-[[2,6-dichloro-4-[(E)-4-[methoxy-(3-methoxyphenyl)phosphoryl]but-3-en-2-yl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid?
The InChIKey is QEBGREWCAKLOOU-WWXQENSRSA-N. The full InChI is InChI=1S/C29H30Cl2NO8PS/c1-18(11-12-41(36,40-3)22-9-6-8-21(17-22)39-2)20-15-24(30)27(25(31)16-20)28(33)32-26(29(34)35)14-19-7-5-10-23(13-19)42(4,37)38/h5-13,15-18,26H,14H2,1-4H3,(H,32,33)(H,34,35)/b12-11+/t18?,26-,41?/m0/s1.
What are the key properties of (2S)-2-[[2,6-dichloro-4-[(E)-4-[methoxy-(3-methoxyphenyl)phosphoryl]but-3-en-2-yl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid?
(2S)-2-[[2,6-dichloro-4-[(E)-4-[methoxy-(3-methoxyphenyl)phosphoryl]but-3-en-2-yl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid has a molecular weight of 654.51 g/mol, XLogP of 5.70, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2,6-dichloro-4-[(E)-4-[methoxy-(3-methoxyphenyl)phosphoryl]but-3-en-2-yl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid is sourced from PubChem (CID 137391166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).