methyl 3-amino-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoate

C19H20ClN3O5 — CID 20610073

IUPACmethyl 3-amino-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoate
SMILESCOC(=O)C(CN)NC(=O)c1ccc(C(=O)NCc2cccc(O)c2)cc1Cl
InChIInChI=1S/C19H20ClN3O5/c1-28-19(27)16(9-21)23-18(26)14-6-5-12(8-15(14)20)17(25)22-10-11-3-2-4-13(24)7-11/h2-8,16,24H,9-10,21H2,1H3,(H,22,25)(H,23,26)
InChIKeyFAIRJFPELOMWJF-UHFFFAOYSA-N
MW405.84 g/mol
LogP1.21
Rot. Bonds7

About methyl 3-amino-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoate

methyl 3-amino-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoate (PubChem CID 20610073) has the molecular formula C19H20ClN3O5 and a molecular weight of 405.84 g/mol. Its IUPAC name is methyl 3-amino-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-amino-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoate
PubChem CID20610073
Molecular FormulaC19H20ClN3O5
Molecular Weight405.84 g/mol
Exact Mass405.11
IUPAC Namemethyl 3-amino-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoate
SMILESCOC(=O)C(CN)NC(=O)c1ccc(C(=O)NCc2cccc(O)c2)cc1Cl
InChIInChI=1S/C19H20ClN3O5/c1-28-19(27)16(9-21)23-18(26)14-6-5-12(8-15(14)20)17(25)22-10-11-3-2-4-13(24)7-11/h2-8,16,24H,9-10,21H2,1H3,(H,22,25)(H,23,26)
InChIKeyFAIRJFPELOMWJF-UHFFFAOYSA-N
XLogP1.21
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.84
LogP ≤ 51.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-3-[(3-chlorobenzoyl)amino]-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoic acid
CID 68823407
methyl (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]-6-methylbenzoyl]amino]-3-[(3,5-dihydroxybenzoyl)amino]propanoate
CID 131723041
methyl 3-amino-2-[[2-chloro-4-(1-naphthalen-1-ylethylcarbamoyl)benzoyl]amino]propanoate
CID 20714751
(2S)-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoic acid
CID 68823763
3,4-dichloro-N-[(3-hydroxyphenyl)methyl]benzamide
CID 47292199
(2S)-3-[(2-anilinoacetyl)amino]-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoic acid
CID 68820916
(2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[(3,5-dinitrobenzoyl)amino]propanoic acid
CID 86585141
methyl (2S)-2-[[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 131723029
(2S)-3-amino-2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2,6-dimethylbenzoyl]amino]propanoic acid
CID 68819430
(2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-4-(cyclohexanecarbonylamino)butanoic acid
CID 143139798
(2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[(5-nitrofuran-2-carbonyl)amino]propanoic acid
CID 68820867
(2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(cinnoline-4-carbonylamino)propanoic acid
CID 20714652

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoate?
The IUPAC name of methyl 3-amino-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoate (CID 20610073) is methyl 3-amino-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoate.
What is the SMILES notation for methyl 3-amino-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoate?
The canonical SMILES for methyl 3-amino-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoate is COC(=O)C(CN)NC(=O)c1ccc(C(=O)NCc2cccc(O)c2)cc1Cl.
What is the InChIKey of methyl 3-amino-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoate?
The InChIKey is FAIRJFPELOMWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O5/c1-28-19(27)16(9-21)23-18(26)14-6-5-12(8-15(14)20)17(25)22-10-11-3-2-4-13(24)7-11/h2-8,16,24H,9-10,21H2,1H3,(H,22,25)(H,23,26).
What are the key properties of methyl 3-amino-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoate?
methyl 3-amino-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoate has a molecular weight of 405.84 g/mol, XLogP of 1.21, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoate is sourced from PubChem (CID 20610073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).