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

C15H20F2N2O4 — CID 142875207

IUPACethyl (2S)-2-[(3,4-difluoro-2-hydroxyphenyl)carbamoylamino]-4-methylpentanoate
SMILESCCOC(=O)[C@H](CC(C)C)NC(=O)Nc1ccc(F)c(F)c1O
InChIInChI=1S/C15H20F2N2O4/c1-4-23-14(21)11(7-8(2)3)19-15(22)18-10-6-5-9(16)12(17)13(10)20/h5-6,8,11,20H,4,7H2,1-3H3,(H2,18,19,22)/t11-/m0/s1
InChIKeyQNJDFEQRFZFRIX-NSHDSACASA-N
MW330.33 g/mol
LogP2.77
Rot. Bonds6

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

ethyl (2S)-2-[(3,4-difluoro-2-hydroxyphenyl)carbamoylamino]-4-methylpentanoate (PubChem CID 142875207) has the molecular formula C15H20F2N2O4 and a molecular weight of 330.33 g/mol. Its IUPAC name is ethyl (2S)-2-[(3,4-difluoro-2-hydroxyphenyl)carbamoylamino]-4-methylpentanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(3,4-difluoro-2-hydroxyphenyl)carbamoylamino]-4-methylpentanoate
PubChem CID142875207
Molecular FormulaC15H20F2N2O4
Molecular Weight330.33 g/mol
Exact Mass330.14
IUPAC Nameethyl (2S)-2-[(3,4-difluoro-2-hydroxyphenyl)carbamoylamino]-4-methylpentanoate
SMILESCCOC(=O)[C@H](CC(C)C)NC(=O)Nc1ccc(F)c(F)c1O
InChIInChI=1S/C15H20F2N2O4/c1-4-23-14(21)11(7-8(2)3)19-15(22)18-10-6-5-9(16)12(17)13(10)20/h5-6,8,11,20H,4,7H2,1-3H3,(H2,18,19,22)/t11-/m0/s1
InChIKeyQNJDFEQRFZFRIX-NSHDSACASA-N
XLogP2.77
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.33
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (2S)-2-[(3,4-difluoro-2-hydroxyphenyl)carbamoylamino]-4-methylpentanoate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 2-[(3,4-difluoro-2-hydroxyphenyl)carbamoylamino]-3-phenylpropanoate
CID 69009368
(2S)-2-[(2-fluoro-5-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 61196510
methyl 4-methyl-2-[(2-methylphenyl)carbamoylamino]pentanoate
CID 3806589
(2R)-2-[(2,6-difluoro-3-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 82802514
methyl 2-[(2,6-difluoro-3-methylbenzoyl)amino]-4-methylpentanoate
CID 82799828
methyl (2S)-2-[(2,3-dimethylphenyl)carbamoylamino]-4-methylpentanoate
CID 944657
methyl (2S)-2-[(2,5-dimethylphenyl)carbamoylamino]-4-methylpentanoate
CID 942819
2-amino-4-methyl-N-(2,3,4-trifluorophenyl)pentanamide
CID 24697513
ethyl 2-benzamido-4-methylpentanoate
CID 12773376
diethyl 2-[(3,4-difluoro-2-hydroxyanilino)methylidene]propanedioate
CID 5338334
1-propan-2-yl-3-(2,3,4-trifluorophenyl)urea
CID 47173418
2-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-methylpentanoic acid
CID 61182636

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(3,4-difluoro-2-hydroxyphenyl)carbamoylamino]-4-methylpentanoate?
The IUPAC name of ethyl (2S)-2-[(3,4-difluoro-2-hydroxyphenyl)carbamoylamino]-4-methylpentanoate (CID 142875207) is ethyl (2S)-2-[(3,4-difluoro-2-hydroxyphenyl)carbamoylamino]-4-methylpentanoate.
What is the SMILES notation for ethyl (2S)-2-[(3,4-difluoro-2-hydroxyphenyl)carbamoylamino]-4-methylpentanoate?
The canonical SMILES for ethyl (2S)-2-[(3,4-difluoro-2-hydroxyphenyl)carbamoylamino]-4-methylpentanoate is CCOC(=O)[C@H](CC(C)C)NC(=O)Nc1ccc(F)c(F)c1O.
What is the InChIKey of ethyl (2S)-2-[(3,4-difluoro-2-hydroxyphenyl)carbamoylamino]-4-methylpentanoate?
The InChIKey is QNJDFEQRFZFRIX-NSHDSACASA-N. The full InChI is InChI=1S/C15H20F2N2O4/c1-4-23-14(21)11(7-8(2)3)19-15(22)18-10-6-5-9(16)12(17)13(10)20/h5-6,8,11,20H,4,7H2,1-3H3,(H2,18,19,22)/t11-/m0/s1.
What are the key properties of ethyl (2S)-2-[(3,4-difluoro-2-hydroxyphenyl)carbamoylamino]-4-methylpentanoate?
ethyl (2S)-2-[(3,4-difluoro-2-hydroxyphenyl)carbamoylamino]-4-methylpentanoate has a molecular weight of 330.33 g/mol, XLogP of 2.77, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(3,4-difluoro-2-hydroxyphenyl)carbamoylamino]-4-methylpentanoate is sourced from PubChem (CID 142875207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).