methyl (2S)-2-[[(1S)-1-[2-(6-fluoro-1,2-benzoxazol-3-yl)phenyl]but-3-enyl]amino]-3-methylbutanoate

C23H25FN2O3 — CID 54180205

IUPACmethyl (2S)-2-[[(1S)-1-[2-(6-fluoro-1,2-benzoxazol-3-yl)phenyl]but-3-enyl]amino]-3-methylbutanoate
SMILESC=CC[C@H](N[C@H](C(=O)OC)C(C)C)c1ccccc1-c1noc2cc(F)ccc12
InChIInChI=1S/C23H25FN2O3/c1-5-8-19(25-21(14(2)3)23(27)28-4)16-9-6-7-10-17(16)22-18-12-11-15(24)13-20(18)29-26-22/h5-7,9-14,19,21,25H,1,8H2,2-4H3/t19-,21-/m0/s1
InChIKeyPBGLBDIRSXCXRX-FPOVZHCZSA-N
MW396.46 g/mol
LogP5.04
Rot. Bonds8

About methyl (2S)-2-[[(1S)-1-[2-(6-fluoro-1,2-benzoxazol-3-yl)phenyl]but-3-enyl]amino]-3-methylbutanoate

methyl (2S)-2-[[(1S)-1-[2-(6-fluoro-1,2-benzoxazol-3-yl)phenyl]but-3-enyl]amino]-3-methylbutanoate (PubChem CID 54180205) has the molecular formula C23H25FN2O3 and a molecular weight of 396.46 g/mol. Its IUPAC name is methyl (2S)-2-[[(1S)-1-[2-(6-fluoro-1,2-benzoxazol-3-yl)phenyl]but-3-enyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(1S)-1-[2-(6-fluoro-1,2-benzoxazol-3-yl)phenyl]but-3-enyl]amino]-3-methylbutanoate
PubChem CID54180205
Molecular FormulaC23H25FN2O3
Molecular Weight396.46 g/mol
Exact Mass396.18
IUPAC Namemethyl (2S)-2-[[(1S)-1-[2-(6-fluoro-1,2-benzoxazol-3-yl)phenyl]but-3-enyl]amino]-3-methylbutanoate
SMILESC=CC[C@H](N[C@H](C(=O)OC)C(C)C)c1ccccc1-c1noc2cc(F)ccc12
InChIInChI=1S/C23H25FN2O3/c1-5-8-19(25-21(14(2)3)23(27)28-4)16-9-6-7-10-17(16)22-18-12-11-15(24)13-20(18)29-26-22/h5-7,9-14,19,21,25H,1,8H2,2-4H3/t19-,21-/m0/s1
InChIKeyPBGLBDIRSXCXRX-FPOVZHCZSA-N
XLogP5.04
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.46
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[[(1S)-1-[2-(6-fluoro-1,2-benzoxazol-3-yl)phenyl]but-3-enyl]amino]-3-methylbutanoate with MolForge

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Related Compounds

(2S)-2-[1-[2-(1,2-benzoxazol-3-yl)phenyl]but-3-enylamino]-3-methylbutanoic acid
CID 139834953
1-[2-(1,2-benzoxazol-3-yl)-5-fluorophenyl]but-3-en-1-amine
CID 15524035
(1S)-1-[2-(1,2-benzoxazol-3-yl)-4-fluorophenyl]but-3-en-1-amine;(E)-but-2-enedioic acid
CID 159552619
(1S)-1-[2-(6-fluoro-1,2-benzoxazol-3-yl)phenyl]-2-(3-fluoro-6-methylsulfonyl-2-pyridinyl)ethanamine
CID 164915424
methyl 2-(6-fluoro-1,2-benzoxazol-3-yl)propanoate
CID 22402925
2-(6-bromo-3-fluoro-2-pyridinyl)-1-[2-(6-fluoro-1,2-benzoxazol-3-yl)phenyl]ethanamine
CID 174201202
(1S)-1-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]-2-(3-fluoro-6-methylsulfonyl-2-pyridinyl)ethanamine
CID 164915431
methyl (2S)-2-[1-(2-fluorophenyl)ethylamino]-3-methylbutanoate
CID 43414590
[2-(1,2-benzoxazol-3-yl)-5-fluorophenyl]methanamine;(E)-2-prop-2-enylbut-2-enedioic acid
CID 67437105
methyl (2S)-2-[1-(2-chloro-4-fluorophenyl)ethylamino]-3-methylbutanoate
CID 43776132
1-[2-(1,2-benzoxazol-3-yl)phenyl]-4-methylpent-3-en-1-amine
CID 18357509
methyl (2S)-2-[1-(5-fluoro-2-pyridinyl)propylamino]-3-methylbutanoate
CID 103936815

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(1S)-1-[2-(6-fluoro-1,2-benzoxazol-3-yl)phenyl]but-3-enyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[(1S)-1-[2-(6-fluoro-1,2-benzoxazol-3-yl)phenyl]but-3-enyl]amino]-3-methylbutanoate (CID 54180205) is methyl (2S)-2-[[(1S)-1-[2-(6-fluoro-1,2-benzoxazol-3-yl)phenyl]but-3-enyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[(1S)-1-[2-(6-fluoro-1,2-benzoxazol-3-yl)phenyl]but-3-enyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[(1S)-1-[2-(6-fluoro-1,2-benzoxazol-3-yl)phenyl]but-3-enyl]amino]-3-methylbutanoate is C=CC[C@H](N[C@H](C(=O)OC)C(C)C)c1ccccc1-c1noc2cc(F)ccc12.
What is the InChIKey of methyl (2S)-2-[[(1S)-1-[2-(6-fluoro-1,2-benzoxazol-3-yl)phenyl]but-3-enyl]amino]-3-methylbutanoate?
The InChIKey is PBGLBDIRSXCXRX-FPOVZHCZSA-N. The full InChI is InChI=1S/C23H25FN2O3/c1-5-8-19(25-21(14(2)3)23(27)28-4)16-9-6-7-10-17(16)22-18-12-11-15(24)13-20(18)29-26-22/h5-7,9-14,19,21,25H,1,8H2,2-4H3/t19-,21-/m0/s1.
What are the key properties of methyl (2S)-2-[[(1S)-1-[2-(6-fluoro-1,2-benzoxazol-3-yl)phenyl]but-3-enyl]amino]-3-methylbutanoate?
methyl (2S)-2-[[(1S)-1-[2-(6-fluoro-1,2-benzoxazol-3-yl)phenyl]but-3-enyl]amino]-3-methylbutanoate has a molecular weight of 396.46 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(1S)-1-[2-(6-fluoro-1,2-benzoxazol-3-yl)phenyl]but-3-enyl]amino]-3-methylbutanoate is sourced from PubChem (CID 54180205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).