(2S)-2-[[2-(3-chloro-4-prop-2-enoxyphenyl)acetyl]amino]-3-phenylpropanoic acid;methyl (2S)-2-[[(2S)-2-[[2-(3-chloro-4-prop-2-enoxyphenyl)acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate

C50H51Cl2N3O9 — CID 88722035

IUPAC(2S)-2-[[2-(3-chloro-4-prop-2-enoxyphenyl)acetyl]amino]-3-phenylpropanoic acid;methyl (2S)-2-[[(2S)-2-[[2-(3-chloro-4-prop-2-enoxyphenyl)acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
SMILESC=CCOc1ccc(CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)OC)cc1Cl.C=CCOc1ccc(CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1Cl
InChIInChI=1S/C30H31ClN2O5.C20H20ClNO4/c1-3-16-38-27-15-14-23(17-24(27)31)20-28(34)32-25(18-21-10-6-4-7-11-21)29(35)33-26(30(36)37-2)19-22-12-8-5-9-13-22;1-2-10-26-18-9-8-15(11-16(18)21)13-19(23)22-17(20(24)25)12-14-6-4-3-5-7-14/h3-15,17,25-26H,1,16,18-20H2,2H3,(H,32,34)(H,33,35);2-9,11,17H,1,10,12-13H2,(H,22,23)(H,24,25)/t25-,26-;17-/m00/s1
InChIKeySNQKAQUIOGTQJU-CRXORFGDSA-N
MW908.88 g/mol
LogP7.33
Rot. Bonds22

About (2S)-2-[[2-(3-chloro-4-prop-2-enoxyphenyl)acetyl]amino]-3-phenylpropanoic acid;methyl (2S)-2-[[(2S)-2-[[2-(3-chloro-4-prop-2-enoxyphenyl)acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate

(2S)-2-[[2-(3-chloro-4-prop-2-enoxyphenyl)acetyl]amino]-3-phenylpropanoic acid;methyl (2S)-2-[[(2S)-2-[[2-(3-chloro-4-prop-2-enoxyphenyl)acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate (PubChem CID 88722035) has the molecular formula C50H51Cl2N3O9 and a molecular weight of 908.88 g/mol. Its IUPAC name is (2S)-2-[[2-(3-chloro-4-prop-2-enoxyphenyl)acetyl]amino]-3-phenylpropanoic acid;methyl (2S)-2-[[(2S)-2-[[2-(3-chloro-4-prop-2-enoxyphenyl)acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Name(2S)-2-[[2-(3-chloro-4-prop-2-enoxyphenyl)acetyl]amino]-3-phenylpropanoic acid;methyl (2S)-2-[[(2S)-2-[[2-(3-chloro-4-prop-2-enoxyphenyl)acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
PubChem CID88722035
Molecular FormulaC50H51Cl2N3O9
Molecular Weight908.88 g/mol
Exact Mass907.30
IUPAC Name(2S)-2-[[2-(3-chloro-4-prop-2-enoxyphenyl)acetyl]amino]-3-phenylpropanoic acid;methyl (2S)-2-[[(2S)-2-[[2-(3-chloro-4-prop-2-enoxyphenyl)acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
SMILESC=CCOc1ccc(CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)OC)cc1Cl.C=CCOc1ccc(CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1Cl
InChIInChI=1S/C30H31ClN2O5.C20H20ClNO4/c1-3-16-38-27-15-14-23(17-24(27)31)20-28(34)32-25(18-21-10-6-4-7-11-21)29(35)33-26(30(36)37-2)19-22-12-8-5-9-13-22;1-2-10-26-18-9-8-15(11-16(18)21)13-19(23)22-17(20(24)25)12-14-6-4-3-5-7-14/h3-15,17,25-26H,1,16,18-20H2,2H3,(H,32,34)(H,33,35);2-9,11,17H,1,10,12-13H2,(H,22,23)(H,24,25)/t25-,26-;17-/m00/s1
InChIKeySNQKAQUIOGTQJU-CRXORFGDSA-N
XLogP7.33
TPSA169.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500908.88
LogP ≤ 57.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-2-[[2-(3-chloro-4-prop-2-enoxyphenyl)acetyl]amino]-3-phenylpropanoic acid;methyl (2S)-2-[[(2S)-2-[[2-(3-chloro-4-prop-2-enoxyphenyl)acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate with MolForge

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Related Compounds

methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-phenylpropanoate
CID 40744068
methyl (2R)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[(2R)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 132525825
3-phenyl-2-[[3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]amino]propanoic acid
CID 20643463
methyl (2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(4-acetyloxyphenyl)propanoate
CID 102368941
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-prop-2-enoxyphenyl)propanoate
CID 59665488
(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]propanoic acid
CID 11451475
2-[2-(2,4-dichlorophenoxy)propanoylamino]-3-phenylpropanoic acid
CID 3454202
methyl 2-[[2-(4-ethoxyphenyl)acetyl]amino]-3-phenylpropanoate
CID 110493570
methyl (2S)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-4-methylpentanoate
CID 155749289
methyl (2R)-3-(3-chloro-4-methoxyphenyl)-2-(prop-2-enoylamino)propanoate
CID 164901677
(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid
CID 13265658
methyl (2R)-4-methyl-2-[[(2R)-2-[[(2R)-2-methyl-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoate
CID 159611704

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3-chloro-4-prop-2-enoxyphenyl)acetyl]amino]-3-phenylpropanoic acid;methyl (2S)-2-[[(2S)-2-[[2-(3-chloro-4-prop-2-enoxyphenyl)acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate?
The IUPAC name of (2S)-2-[[2-(3-chloro-4-prop-2-enoxyphenyl)acetyl]amino]-3-phenylpropanoic acid;methyl (2S)-2-[[(2S)-2-[[2-(3-chloro-4-prop-2-enoxyphenyl)acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate (CID 88722035) is (2S)-2-[[2-(3-chloro-4-prop-2-enoxyphenyl)acetyl]amino]-3-phenylpropanoic acid;methyl (2S)-2-[[(2S)-2-[[2-(3-chloro-4-prop-2-enoxyphenyl)acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for (2S)-2-[[2-(3-chloro-4-prop-2-enoxyphenyl)acetyl]amino]-3-phenylpropanoic acid;methyl (2S)-2-[[(2S)-2-[[2-(3-chloro-4-prop-2-enoxyphenyl)acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for (2S)-2-[[2-(3-chloro-4-prop-2-enoxyphenyl)acetyl]amino]-3-phenylpropanoic acid;methyl (2S)-2-[[(2S)-2-[[2-(3-chloro-4-prop-2-enoxyphenyl)acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate is C=CCOc1ccc(CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)OC)cc1Cl.C=CCOc1ccc(CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1Cl.
What is the InChIKey of (2S)-2-[[2-(3-chloro-4-prop-2-enoxyphenyl)acetyl]amino]-3-phenylpropanoic acid;methyl (2S)-2-[[(2S)-2-[[2-(3-chloro-4-prop-2-enoxyphenyl)acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate?
The InChIKey is SNQKAQUIOGTQJU-CRXORFGDSA-N. The full InChI is InChI=1S/C30H31ClN2O5.C20H20ClNO4/c1-3-16-38-27-15-14-23(17-24(27)31)20-28(34)32-25(18-21-10-6-4-7-11-21)29(35)33-26(30(36)37-2)19-22-12-8-5-9-13-22;1-2-10-26-18-9-8-15(11-16(18)21)13-19(23)22-17(20(24)25)12-14-6-4-3-5-7-14/h3-15,17,25-26H,1,16,18-20H2,2H3,(H,32,34)(H,33,35);2-9,11,17H,1,10,12-13H2,(H,22,23)(H,24,25)/t25-,26-;17-/m00/s1.
What are the key properties of (2S)-2-[[2-(3-chloro-4-prop-2-enoxyphenyl)acetyl]amino]-3-phenylpropanoic acid;methyl (2S)-2-[[(2S)-2-[[2-(3-chloro-4-prop-2-enoxyphenyl)acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate?
(2S)-2-[[2-(3-chloro-4-prop-2-enoxyphenyl)acetyl]amino]-3-phenylpropanoic acid;methyl (2S)-2-[[(2S)-2-[[2-(3-chloro-4-prop-2-enoxyphenyl)acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate has a molecular weight of 908.88 g/mol, XLogP of 7.33, 22 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3-chloro-4-prop-2-enoxyphenyl)acetyl]amino]-3-phenylpropanoic acid;methyl (2S)-2-[[(2S)-2-[[2-(3-chloro-4-prop-2-enoxyphenyl)acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 88722035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).