(2R)-2-[[(E)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid

C22H23FN2O4 — CID 7353533

IUPAC(2R)-2-[[(E)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](NC(=O)/C(=C\c1ccccc1F)NC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C22H23FN2O4/c1-14(2)12-19(22(28)29)25-21(27)18(13-16-10-6-7-11-17(16)23)24-20(26)15-8-4-3-5-9-15/h3-11,13-14,19H,12H2,1-2H3,(H,24,26)(H,25,27)(H,28,29)/b18-13+/t19-/m1/s1
InChIKeyMQTWTLUVQMFSMO-HJDVLLJCSA-N
MW398.43 g/mol
LogP3.21
Rot. Bonds8

About (2R)-2-[[(E)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid

(2R)-2-[[(E)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid (PubChem CID 7353533) has the molecular formula C22H23FN2O4 and a molecular weight of 398.43 g/mol. Its IUPAC name is (2R)-2-[[(E)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(E)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
PubChem CID7353533
Molecular FormulaC22H23FN2O4
Molecular Weight398.43 g/mol
Exact Mass398.16
IUPAC Name(2R)-2-[[(E)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](NC(=O)/C(=C\c1ccccc1F)NC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C22H23FN2O4/c1-14(2)12-19(22(28)29)25-21(27)18(13-16-10-6-7-11-17(16)23)24-20(26)15-8-4-3-5-9-15/h3-11,13-14,19H,12H2,1-2H3,(H,24,26)(H,25,27)(H,28,29)/b18-13+/t19-/m1/s1
InChIKeyMQTWTLUVQMFSMO-HJDVLLJCSA-N
XLogP3.21
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 53.21
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

(2S)-2-[[(E)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 7453155
(2R)-2-[[(E)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 40879406
(2S)-2-[[(E)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 6360595
ethyl (2R,3S)-2-[[(E)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-hydroxybutanoate
CID 7353397
ethyl (2S,3S)-2-[[(E)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-hydroxybutanoate
CID 7353398
(2R)-2-[[(Z)-2-[(4-bromobenzoyl)amino]-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 2281282
(2S)-2-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-methylpentanoate
CID 2267529
ethyl (2S)-2-[[(E)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoate
CID 7500596
2-benzamido-3-(2-fluorophenyl)prop-2-enoic acid
CID 744037
(2R)-2-[[(Z)-2-acetamido-3-phenylprop-2-enoyl]amino]-4-methylpentanoic acid
CID 2297740
N-[(E)-3-(benzylamino)-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 5440572
N-[1-(2-fluorophenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 2860308

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(E)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[[(E)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid (CID 7353533) is (2R)-2-[[(E)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[[(E)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[[(E)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid is CC(C)C[C@@H](NC(=O)/C(=C\c1ccccc1F)NC(=O)c1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-[[(E)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid?
The InChIKey is MQTWTLUVQMFSMO-HJDVLLJCSA-N. The full InChI is InChI=1S/C22H23FN2O4/c1-14(2)12-19(22(28)29)25-21(27)18(13-16-10-6-7-11-17(16)23)24-20(26)15-8-4-3-5-9-15/h3-11,13-14,19H,12H2,1-2H3,(H,24,26)(H,25,27)(H,28,29)/b18-13+/t19-/m1/s1.
What are the key properties of (2R)-2-[[(E)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid?
(2R)-2-[[(E)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid has a molecular weight of 398.43 g/mol, XLogP of 3.21, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(E)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 7353533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).