(2S)-2-[[(2Z)-3-chloro-2-[2-chloro-2-[methoxy(phenyl)phosphoryl]ethyl]penta-2,4-dienoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid

C24H26Cl2NO7PS — CID 146579555

IUPAC(2S)-2-[[(2Z)-3-chloro-2-[2-chloro-2-[methoxy(phenyl)phosphoryl]ethyl]penta-2,4-dienoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
SMILESC=C/C(Cl)=C(\CC(Cl)P(=O)(OC)c1ccccc1)C(=O)N[C@@H](Cc1cccc(S(C)(=O)=O)c1)C(=O)O
InChIInChI=1S/C24H26Cl2NO7PS/c1-4-20(25)19(15-22(26)35(31,34-2)17-10-6-5-7-11-17)23(28)27-21(24(29)30)14-16-9-8-12-18(13-16)36(3,32)33/h4-13,21-22H,1,14-15H2,2-3H3,(H,27,28)(H,29,30)/b20-19-/t21-,22?,35?/m0/s1
InChIKeyZLSUVXVJWVTWRN-ZFVVNYPFSA-N
MW574.42 g/mol
LogP4.09
Rot. Bonds12

About (2S)-2-[[(2Z)-3-chloro-2-[2-chloro-2-[methoxy(phenyl)phosphoryl]ethyl]penta-2,4-dienoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid

(2S)-2-[[(2Z)-3-chloro-2-[2-chloro-2-[methoxy(phenyl)phosphoryl]ethyl]penta-2,4-dienoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid (PubChem CID 146579555) has the molecular formula C24H26Cl2NO7PS and a molecular weight of 574.42 g/mol. Its IUPAC name is (2S)-2-[[(2Z)-3-chloro-2-[2-chloro-2-[methoxy(phenyl)phosphoryl]ethyl]penta-2,4-dienoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2Z)-3-chloro-2-[2-chloro-2-[methoxy(phenyl)phosphoryl]ethyl]penta-2,4-dienoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
PubChem CID146579555
Molecular FormulaC24H26Cl2NO7PS
Molecular Weight574.42 g/mol
Exact Mass573.05
IUPAC Name(2S)-2-[[(2Z)-3-chloro-2-[2-chloro-2-[methoxy(phenyl)phosphoryl]ethyl]penta-2,4-dienoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
SMILESC=C/C(Cl)=C(\CC(Cl)P(=O)(OC)c1ccccc1)C(=O)N[C@@H](Cc1cccc(S(C)(=O)=O)c1)C(=O)O
InChIInChI=1S/C24H26Cl2NO7PS/c1-4-20(25)19(15-22(26)35(31,34-2)17-10-6-5-7-11-17)23(28)27-21(24(29)30)14-16-9-8-12-18(13-16)36(3,32)33/h4-13,21-22H,1,14-15H2,2-3H3,(H,27,28)(H,29,30)/b20-19-/t21-,22?,35?/m0/s1
InChIKeyZLSUVXVJWVTWRN-ZFVVNYPFSA-N
XLogP4.09
TPSA126.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.42
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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
(2S)-2-[[2,6-dichloro-4-[(E)-2-[(4-hydroxyphenyl)-methylphosphoryl]ethenyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
CID 137391451
(2S)-2-(hydroxymethylamino)-3-(3-methylsulfonylphenyl)propanoic acid
CID 155323105
(2S)-2-[[2,6-dichloro-4-[2-[hydroxy-(3-methoxyphenyl)phosphoryl]ethyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
CID 146551160
(2S)-2-[2,6-dichloro-4-[2-[(3-hydroxyphenyl)-methoxyphosphoryl]ethyl]anilino]-3-(3-methylsulfonylphenyl)propanoic acid
CID 150627948
benzyl (2S)-2-(chloroamino)-3-(3-methylsulfonylphenyl)propanoate
CID 89402333
benzyl 2-(chloroamino)-3-(3-methylsulfonylphenyl)propanoate
CID 123252120
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylsulfonylphenyl)propanoic acid
CID 171702916
2-[[2,6-dichloro-4-[2-[hydroxy-(4-hydroxyphenyl)phosphoryl]ethyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
CID 146501597
[(E)-2-[4-[[(1S)-1-carboxy-2-(3-methylsulfonylphenyl)ethyl]carbamoyl]-3,5-dichlorophenyl]ethenyl]-(4-hydroxyphenyl)-oxophosphanium
CID 154629198
(2S)-2-[[2,6-dichloro-4-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
CID 118201112
(2S)-2-[(4-methylsulfonylbenzoyl)amino]-3-phenylpropanoic acid
CID 9267690

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2Z)-3-chloro-2-[2-chloro-2-[methoxy(phenyl)phosphoryl]ethyl]penta-2,4-dienoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid?
The IUPAC name of (2S)-2-[[(2Z)-3-chloro-2-[2-chloro-2-[methoxy(phenyl)phosphoryl]ethyl]penta-2,4-dienoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid (CID 146579555) is (2S)-2-[[(2Z)-3-chloro-2-[2-chloro-2-[methoxy(phenyl)phosphoryl]ethyl]penta-2,4-dienoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(2Z)-3-chloro-2-[2-chloro-2-[methoxy(phenyl)phosphoryl]ethyl]penta-2,4-dienoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[(2Z)-3-chloro-2-[2-chloro-2-[methoxy(phenyl)phosphoryl]ethyl]penta-2,4-dienoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid is C=C/C(Cl)=C(\CC(Cl)P(=O)(OC)c1ccccc1)C(=O)N[C@@H](Cc1cccc(S(C)(=O)=O)c1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2Z)-3-chloro-2-[2-chloro-2-[methoxy(phenyl)phosphoryl]ethyl]penta-2,4-dienoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid?
The InChIKey is ZLSUVXVJWVTWRN-ZFVVNYPFSA-N. The full InChI is InChI=1S/C24H26Cl2NO7PS/c1-4-20(25)19(15-22(26)35(31,34-2)17-10-6-5-7-11-17)23(28)27-21(24(29)30)14-16-9-8-12-18(13-16)36(3,32)33/h4-13,21-22H,1,14-15H2,2-3H3,(H,27,28)(H,29,30)/b20-19-/t21-,22?,35?/m0/s1.
What are the key properties of (2S)-2-[[(2Z)-3-chloro-2-[2-chloro-2-[methoxy(phenyl)phosphoryl]ethyl]penta-2,4-dienoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid?
(2S)-2-[[(2Z)-3-chloro-2-[2-chloro-2-[methoxy(phenyl)phosphoryl]ethyl]penta-2,4-dienoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid has a molecular weight of 574.42 g/mol, XLogP of 4.09, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2Z)-3-chloro-2-[2-chloro-2-[methoxy(phenyl)phosphoryl]ethyl]penta-2,4-dienoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid is sourced from PubChem (CID 146579555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).