(2R)-2-[[3-[2,5-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-2-fluoroprop-2-enoyl]amino]propanoic acid

C23H27FN2O3 — CID 91472211

IUPAC(2R)-2-[[3-[2,5-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-2-fluoroprop-2-enoyl]amino]propanoic acid
SMILESCc1cc(-c2ccc(NC(C)C)cc2)c(C)cc1C=C(F)C(=O)N[C@H](C)C(=O)O
InChIInChI=1S/C23H27FN2O3/c1-13(2)25-19-8-6-17(7-9-19)20-11-14(3)18(10-15(20)4)12-21(24)22(27)26-16(5)23(28)29/h6-13,16,25H,1-5H3,(H,26,27)(H,28,29)/t16-/m1/s1
InChIKeyKPFHRKBKPBNIHC-MRXNPFEDSA-N
MW398.48 g/mol
LogP4.69
Rot. Bonds7

About (2R)-2-[[3-[2,5-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-2-fluoroprop-2-enoyl]amino]propanoic acid

(2R)-2-[[3-[2,5-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-2-fluoroprop-2-enoyl]amino]propanoic acid (PubChem CID 91472211) has the molecular formula C23H27FN2O3 and a molecular weight of 398.48 g/mol. Its IUPAC name is (2R)-2-[[3-[2,5-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-2-fluoroprop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[3-[2,5-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-2-fluoroprop-2-enoyl]amino]propanoic acid
PubChem CID91472211
Molecular FormulaC23H27FN2O3
Molecular Weight398.48 g/mol
Exact Mass398.20
IUPAC Name(2R)-2-[[3-[2,5-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-2-fluoroprop-2-enoyl]amino]propanoic acid
SMILESCc1cc(-c2ccc(NC(C)C)cc2)c(C)cc1C=C(F)C(=O)N[C@H](C)C(=O)O
InChIInChI=1S/C23H27FN2O3/c1-13(2)25-19-8-6-17(7-9-19)20-11-14(3)18(10-15(20)4)12-21(24)22(27)26-16(5)23(28)29/h6-13,16,25H,1-5H3,(H,26,27)(H,28,29)/t16-/m1/s1
InChIKeyKPFHRKBKPBNIHC-MRXNPFEDSA-N
XLogP4.69
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[(E)-3-[4-(2,3-dihydro-1H-indol-5-yl)-2,5-dimethylphenyl]-2-fluoroprop-2-enoyl]amino]propanoic acid
CID 71154757
(E)-3-[2,5-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-N-methoxy-2-methylprop-2-enamide
CID 59031214
(E)-2-fluoro-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]prop-2-enoic acid
CID 59031612
(2R)-2-[[2-fluoro-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethoxyphenyl]prop-2-enoyl]amino]propanoic acid
CID 90769494
(E)-3-(2,5-dimethyl-4-phenylphenyl)-2-methyl-N-propan-2-ylprop-2-enamide
CID 59031498
(E)-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-2-methyl-N-propan-2-ylprop-2-enamide
CID 59031254
(E)-3-[4-[4-(cyclopentylamino)phenyl]-2,5-dimethylphenyl]-2-methyl-N-propan-2-ylprop-2-enamide
CID 59031138
(2R)-2-[[(E)-3-[2,5-difluoro-3,6-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-2-methylprop-2-enoyl]amino]propanoic acid
CID 59031364
(E)-3-[2,5-dimethyl-4-(1H-pyrrol-3-yl)phenyl]-2-methyl-N-propan-2-ylprop-2-enamide
CID 59031511
(E)-N-(benzenesulfonyl)-3-[4-[3-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-2-methylprop-2-enamide
CID 59031309
(2R)-2-[[(E)-3-[4-(2,3-dihydro-1H-indol-5-yl)-2,5-dimethoxyphenyl]-2-fluoroprop-2-enoyl]amino]propanoic acid
CID 71154840
(Z)-2-acetamido-3-[4-(1H-indol-5-yl)-2,5-dimethylphenyl]-N-propan-2-ylprop-2-enamide
CID 59031194

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[3-[2,5-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-2-fluoroprop-2-enoyl]amino]propanoic acid?
The IUPAC name of (2R)-2-[[3-[2,5-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-2-fluoroprop-2-enoyl]amino]propanoic acid (CID 91472211) is (2R)-2-[[3-[2,5-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-2-fluoroprop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[[3-[2,5-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-2-fluoroprop-2-enoyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[[3-[2,5-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-2-fluoroprop-2-enoyl]amino]propanoic acid is Cc1cc(-c2ccc(NC(C)C)cc2)c(C)cc1C=C(F)C(=O)N[C@H](C)C(=O)O.
What is the InChIKey of (2R)-2-[[3-[2,5-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-2-fluoroprop-2-enoyl]amino]propanoic acid?
The InChIKey is KPFHRKBKPBNIHC-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H27FN2O3/c1-13(2)25-19-8-6-17(7-9-19)20-11-14(3)18(10-15(20)4)12-21(24)22(27)26-16(5)23(28)29/h6-13,16,25H,1-5H3,(H,26,27)(H,28,29)/t16-/m1/s1.
What are the key properties of (2R)-2-[[3-[2,5-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-2-fluoroprop-2-enoyl]amino]propanoic acid?
(2R)-2-[[3-[2,5-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-2-fluoroprop-2-enoyl]amino]propanoic acid has a molecular weight of 398.48 g/mol, XLogP of 4.69, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[3-[2,5-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-2-fluoroprop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 91472211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).