ethyl (2S,3S)-2-[[(E)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-hydroxybutanoate

C22H23FN2O5 — CID 7353398

IUPACethyl (2S,3S)-2-[[(E)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-hydroxybutanoate
SMILESCCOC(=O)[C@@H](NC(=O)/C(=C\c1ccccc1F)NC(=O)c1ccccc1)[C@H](C)O
InChIInChI=1S/C22H23FN2O5/c1-3-30-22(29)19(14(2)26)25-21(28)18(13-16-11-7-8-12-17(16)23)24-20(27)15-9-5-4-6-10-15/h4-14,19,26H,3H2,1-2H3,(H,24,27)(H,25,28)/b18-13+/t14-,19-/m0/s1
InChIKeyRKCCPANIHQFLIY-KZXBMHGKSA-N
MW414.43 g/mol
LogP2.03
Rot. Bonds8

About ethyl (2S,3S)-2-[[(E)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-hydroxybutanoate

ethyl (2S,3S)-2-[[(E)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-hydroxybutanoate (PubChem CID 7353398) has the molecular formula C22H23FN2O5 and a molecular weight of 414.43 g/mol. Its IUPAC name is ethyl (2S,3S)-2-[[(E)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-hydroxybutanoate.

Molecular Properties

Compound Nameethyl (2S,3S)-2-[[(E)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-hydroxybutanoate
PubChem CID7353398
Molecular FormulaC22H23FN2O5
Molecular Weight414.43 g/mol
Exact Mass414.16
IUPAC Nameethyl (2S,3S)-2-[[(E)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-hydroxybutanoate
SMILESCCOC(=O)[C@@H](NC(=O)/C(=C\c1ccccc1F)NC(=O)c1ccccc1)[C@H](C)O
InChIInChI=1S/C22H23FN2O5/c1-3-30-22(29)19(14(2)26)25-21(28)18(13-16-11-7-8-12-17(16)23)24-20(27)15-9-5-4-6-10-15/h4-14,19,26H,3H2,1-2H3,(H,24,27)(H,25,28)/b18-13+/t14-,19-/m0/s1
InChIKeyRKCCPANIHQFLIY-KZXBMHGKSA-N
XLogP2.03
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R,3S)-2-[[(E)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-hydroxybutanoate
CID 7353397
ethyl 2-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoate
CID 6509520
(2R)-2-[[(E)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 7353533
N-[(Z)-1-(2-fluorophenyl)-3-(2-methoxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 7033587
(2R)-2-[[(E)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 40879406
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
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
(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoate
CID 2063688
benzyl 2-[[(E)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]acetate
CID 5341890
butyl (2S,3R)-2-benzamido-3-hydroxybutanoate
CID 101068173

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-2-[[(E)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-hydroxybutanoate?
The IUPAC name of ethyl (2S,3S)-2-[[(E)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-hydroxybutanoate (CID 7353398) is ethyl (2S,3S)-2-[[(E)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-hydroxybutanoate.
What is the SMILES notation for ethyl (2S,3S)-2-[[(E)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-hydroxybutanoate?
The canonical SMILES for ethyl (2S,3S)-2-[[(E)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-hydroxybutanoate is CCOC(=O)[C@@H](NC(=O)/C(=C\c1ccccc1F)NC(=O)c1ccccc1)[C@H](C)O.
What is the InChIKey of ethyl (2S,3S)-2-[[(E)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-hydroxybutanoate?
The InChIKey is RKCCPANIHQFLIY-KZXBMHGKSA-N. The full InChI is InChI=1S/C22H23FN2O5/c1-3-30-22(29)19(14(2)26)25-21(28)18(13-16-11-7-8-12-17(16)23)24-20(27)15-9-5-4-6-10-15/h4-14,19,26H,3H2,1-2H3,(H,24,27)(H,25,28)/b18-13+/t14-,19-/m0/s1.
What are the key properties of ethyl (2S,3S)-2-[[(E)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-hydroxybutanoate?
ethyl (2S,3S)-2-[[(E)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-hydroxybutanoate has a molecular weight of 414.43 g/mol, XLogP of 2.03, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-2-[[(E)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-hydroxybutanoate is sourced from PubChem (CID 7353398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).