(2S,3S)-4-fluoro-N,3-dihydroxy-2-[[(E)-3-[4-(3-methoxyphenyl)phenyl]prop-2-enyl]amino]-2,3-dimethylpentanamide

C23H29FN2O4 — CID 144791734

IUPAC(2S,3S)-4-fluoro-N,3-dihydroxy-2-[[(E)-3-[4-(3-methoxyphenyl)phenyl]prop-2-enyl]amino]-2,3-dimethylpentanamide
SMILESCOc1cccc(-c2ccc(/C=C/CN[C@](C)(C(=O)NO)[C@](C)(O)C(C)F)cc2)c1
InChIInChI=1S/C23H29FN2O4/c1-16(24)23(3,28)22(2,21(27)26-29)25-14-6-7-17-10-12-18(13-11-17)19-8-5-9-20(15-19)30-4/h5-13,15-16,25,28-29H,14H2,1-4H3,(H,26,27)/b7-6+/t16?,22-,23-/m1/s1
InChIKeyAAYKCBBHIFJCHG-VGWXEWALSA-N
MW416.49 g/mol
LogP3.34
Rot. Bonds9

About (2S,3S)-4-fluoro-N,3-dihydroxy-2-[[(E)-3-[4-(3-methoxyphenyl)phenyl]prop-2-enyl]amino]-2,3-dimethylpentanamide

(2S,3S)-4-fluoro-N,3-dihydroxy-2-[[(E)-3-[4-(3-methoxyphenyl)phenyl]prop-2-enyl]amino]-2,3-dimethylpentanamide (PubChem CID 144791734) has the molecular formula C23H29FN2O4 and a molecular weight of 416.49 g/mol. Its IUPAC name is (2S,3S)-4-fluoro-N,3-dihydroxy-2-[[(E)-3-[4-(3-methoxyphenyl)phenyl]prop-2-enyl]amino]-2,3-dimethylpentanamide.

Molecular Properties

Compound Name(2S,3S)-4-fluoro-N,3-dihydroxy-2-[[(E)-3-[4-(3-methoxyphenyl)phenyl]prop-2-enyl]amino]-2,3-dimethylpentanamide
PubChem CID144791734
Molecular FormulaC23H29FN2O4
Molecular Weight416.49 g/mol
Exact Mass416.21
IUPAC Name(2S,3S)-4-fluoro-N,3-dihydroxy-2-[[(E)-3-[4-(3-methoxyphenyl)phenyl]prop-2-enyl]amino]-2,3-dimethylpentanamide
SMILESCOc1cccc(-c2ccc(/C=C/CN[C@](C)(C(=O)NO)[C@](C)(O)C(C)F)cc2)c1
InChIInChI=1S/C23H29FN2O4/c1-16(24)23(3,28)22(2,21(27)26-29)25-14-6-7-17-10-12-18(13-11-17)19-8-5-9-20(15-19)30-4/h5-13,15-16,25,28-29H,14H2,1-4H3,(H,26,27)/b7-6+/t16?,22-,23-/m1/s1
InChIKeyAAYKCBBHIFJCHG-VGWXEWALSA-N
XLogP3.34
TPSA90.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-4-fluoro-N,3-dihydroxy-2-[[(E)-3-[4-(3-methoxyphenyl)phenyl]prop-2-enyl]amino]-2,3-dimethylpentanamide?
The IUPAC name of (2S,3S)-4-fluoro-N,3-dihydroxy-2-[[(E)-3-[4-(3-methoxyphenyl)phenyl]prop-2-enyl]amino]-2,3-dimethylpentanamide (CID 144791734) is (2S,3S)-4-fluoro-N,3-dihydroxy-2-[[(E)-3-[4-(3-methoxyphenyl)phenyl]prop-2-enyl]amino]-2,3-dimethylpentanamide.
What is the SMILES notation for (2S,3S)-4-fluoro-N,3-dihydroxy-2-[[(E)-3-[4-(3-methoxyphenyl)phenyl]prop-2-enyl]amino]-2,3-dimethylpentanamide?
The canonical SMILES for (2S,3S)-4-fluoro-N,3-dihydroxy-2-[[(E)-3-[4-(3-methoxyphenyl)phenyl]prop-2-enyl]amino]-2,3-dimethylpentanamide is COc1cccc(-c2ccc(/C=C/CN[C@](C)(C(=O)NO)[C@](C)(O)C(C)F)cc2)c1.
What is the InChIKey of (2S,3S)-4-fluoro-N,3-dihydroxy-2-[[(E)-3-[4-(3-methoxyphenyl)phenyl]prop-2-enyl]amino]-2,3-dimethylpentanamide?
The InChIKey is AAYKCBBHIFJCHG-VGWXEWALSA-N. The full InChI is InChI=1S/C23H29FN2O4/c1-16(24)23(3,28)22(2,21(27)26-29)25-14-6-7-17-10-12-18(13-11-17)19-8-5-9-20(15-19)30-4/h5-13,15-16,25,28-29H,14H2,1-4H3,(H,26,27)/b7-6+/t16?,22-,23-/m1/s1.
What are the key properties of (2S,3S)-4-fluoro-N,3-dihydroxy-2-[[(E)-3-[4-(3-methoxyphenyl)phenyl]prop-2-enyl]amino]-2,3-dimethylpentanamide?
(2S,3S)-4-fluoro-N,3-dihydroxy-2-[[(E)-3-[4-(3-methoxyphenyl)phenyl]prop-2-enyl]amino]-2,3-dimethylpentanamide has a molecular weight of 416.49 g/mol, XLogP of 3.34, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-4-fluoro-N,3-dihydroxy-2-[[(E)-3-[4-(3-methoxyphenyl)phenyl]prop-2-enyl]amino]-2,3-dimethylpentanamide is sourced from PubChem (CID 144791734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).