ethyl 2-[(3,4-difluoro-2-hydroxyphenyl)carbamoylamino]-3-phenylpropanoate

C18H18F2N2O4 — CID 69009368

IUPACethyl 2-[(3,4-difluoro-2-hydroxyphenyl)carbamoylamino]-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)NC(=O)Nc1ccc(F)c(F)c1O
InChIInChI=1S/C18H18F2N2O4/c1-2-26-17(24)14(10-11-6-4-3-5-7-11)22-18(25)21-13-9-8-12(19)15(20)16(13)23/h3-9,14,23H,2,10H2,1H3,(H2,21,22,25)
InChIKeyUSCMMIPSEMHXKM-UHFFFAOYSA-N
MW364.35 g/mol
LogP2.97
Rot. Bonds6

About ethyl 2-[(3,4-difluoro-2-hydroxyphenyl)carbamoylamino]-3-phenylpropanoate

ethyl 2-[(3,4-difluoro-2-hydroxyphenyl)carbamoylamino]-3-phenylpropanoate (PubChem CID 69009368) has the molecular formula C18H18F2N2O4 and a molecular weight of 364.35 g/mol. Its IUPAC name is ethyl 2-[(3,4-difluoro-2-hydroxyphenyl)carbamoylamino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-[(3,4-difluoro-2-hydroxyphenyl)carbamoylamino]-3-phenylpropanoate
PubChem CID69009368
Molecular FormulaC18H18F2N2O4
Molecular Weight364.35 g/mol
Exact Mass364.12
IUPAC Nameethyl 2-[(3,4-difluoro-2-hydroxyphenyl)carbamoylamino]-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)NC(=O)Nc1ccc(F)c(F)c1O
InChIInChI=1S/C18H18F2N2O4/c1-2-26-17(24)14(10-11-6-4-3-5-7-11)22-18(25)21-13-9-8-12(19)15(20)16(13)23/h3-9,14,23H,2,10H2,1H3,(H2,21,22,25)
InChIKeyUSCMMIPSEMHXKM-UHFFFAOYSA-N
XLogP2.97
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-2-[(3,4-difluoro-2-hydroxyphenyl)carbamoylamino]-4-methylpentanoate
CID 142875207
ethyl 2-[(2,4-dihydroxyphenyl)carbamoylamino]-3-phenylpropanoate
CID 69009769
ethyl 2-[(3-chloro-4-hydroxyphenyl)carbamoylamino]-3-phenylpropanoate;ethyl 2-[(3-fluoro-4-hydroxyphenyl)carbamoylamino]-3-phenylpropanoate
CID 158489629
ethyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoate
CID 15546721
ethyl (2S)-3-phenyl-2-[(3,4,5-trihydroxybenzoyl)amino]propanoate
CID 129232233
ethyl (2S)-3-phenyl-2-(2-propylpentanoylamino)propanoate
CID 10829459
(1-ethoxy-1-oxo-3-phenylpropan-2-yl)carbamodithioic acid
CID 11780574
ethyl (2S)-3-phenyl-2-[(2-sulfanylacetyl)amino]propanoate
CID 25257147
ethyl 3-(4-hydroxyphenyl)-2-[(2-phenylacetyl)amino]propanoate
CID 11131238
ethyl (2S)-2-[[(2S,3S)-2,3-diacetyloxy-4-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoate
CID 501435
ethyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoate
CID 66843057
ethyl (2S)-2-[2-(1-hydroxyethyl)but-3-enoylamino]-3-phenylpropanoate
CID 135018453

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3,4-difluoro-2-hydroxyphenyl)carbamoylamino]-3-phenylpropanoate?
The IUPAC name of ethyl 2-[(3,4-difluoro-2-hydroxyphenyl)carbamoylamino]-3-phenylpropanoate (CID 69009368) is ethyl 2-[(3,4-difluoro-2-hydroxyphenyl)carbamoylamino]-3-phenylpropanoate.
What is the SMILES notation for ethyl 2-[(3,4-difluoro-2-hydroxyphenyl)carbamoylamino]-3-phenylpropanoate?
The canonical SMILES for ethyl 2-[(3,4-difluoro-2-hydroxyphenyl)carbamoylamino]-3-phenylpropanoate is CCOC(=O)C(Cc1ccccc1)NC(=O)Nc1ccc(F)c(F)c1O.
What is the InChIKey of ethyl 2-[(3,4-difluoro-2-hydroxyphenyl)carbamoylamino]-3-phenylpropanoate?
The InChIKey is USCMMIPSEMHXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N2O4/c1-2-26-17(24)14(10-11-6-4-3-5-7-11)22-18(25)21-13-9-8-12(19)15(20)16(13)23/h3-9,14,23H,2,10H2,1H3,(H2,21,22,25).
What are the key properties of ethyl 2-[(3,4-difluoro-2-hydroxyphenyl)carbamoylamino]-3-phenylpropanoate?
ethyl 2-[(3,4-difluoro-2-hydroxyphenyl)carbamoylamino]-3-phenylpropanoate has a molecular weight of 364.35 g/mol, XLogP of 2.97, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3,4-difluoro-2-hydroxyphenyl)carbamoylamino]-3-phenylpropanoate is sourced from PubChem (CID 69009368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).