(2S)-2-[1-[2-(1,2-benzoxazol-3-yl)phenyl]but-3-enylamino]-3-methylbutanoic acid

C22H24N2O3 — CID 139834953

IUPAC(2S)-2-[1-[2-(1,2-benzoxazol-3-yl)phenyl]but-3-enylamino]-3-methylbutanoic acid
SMILESC=CCC(N[C@H](C(=O)O)C(C)C)c1ccccc1-c1noc2ccccc12
InChIInChI=1S/C22H24N2O3/c1-4-9-18(23-20(14(2)3)22(25)26)15-10-5-6-11-16(15)21-17-12-7-8-13-19(17)27-24-21/h4-8,10-14,18,20,23H,1,9H2,2-3H3,(H,25,26)/t18?,20-/m0/s1
InChIKeyCNSNSJUWNXTEAA-IJHRGXPZSA-N
MW364.45 g/mol
LogP4.81
Rot. Bonds8

About (2S)-2-[1-[2-(1,2-benzoxazol-3-yl)phenyl]but-3-enylamino]-3-methylbutanoic acid

(2S)-2-[1-[2-(1,2-benzoxazol-3-yl)phenyl]but-3-enylamino]-3-methylbutanoic acid (PubChem CID 139834953) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is (2S)-2-[1-[2-(1,2-benzoxazol-3-yl)phenyl]but-3-enylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[1-[2-(1,2-benzoxazol-3-yl)phenyl]but-3-enylamino]-3-methylbutanoic acid
PubChem CID139834953
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Name(2S)-2-[1-[2-(1,2-benzoxazol-3-yl)phenyl]but-3-enylamino]-3-methylbutanoic acid
SMILESC=CCC(N[C@H](C(=O)O)C(C)C)c1ccccc1-c1noc2ccccc12
InChIInChI=1S/C22H24N2O3/c1-4-9-18(23-20(14(2)3)22(25)26)15-10-5-6-11-16(15)21-17-12-7-8-13-19(17)27-24-21/h4-8,10-14,18,20,23H,1,9H2,2-3H3,(H,25,26)/t18?,20-/m0/s1
InChIKeyCNSNSJUWNXTEAA-IJHRGXPZSA-N
XLogP4.81
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-[1-[2-(1,2-benzoxazol-3-yl)phenyl]but-3-enylamino]-3-methylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl (2S)-2-[[(1S)-1-[2-(6-fluoro-1,2-benzoxazol-3-yl)phenyl]but-3-enyl]amino]-3-methylbutanoate
CID 54180205
1-[2-(1,2-benzoxazol-3-yl)phenyl]ethanamine
CID 15550302
1-[2-(1,2-benzoxazol-3-yl)phenyl]-4-methylpent-3-en-1-amine
CID 18357509
[1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-methoxy-2-pyridinyl)ethyl]carbamic acid
CID 174200276
(1S)-1-[2-(1,2-benzoxazol-3-yl)-4-fluorophenyl]but-3-en-1-amine;(E)-but-2-enedioic acid
CID 159552619
1-[2-(1,2-benzoxazol-3-yl)-5-fluorophenyl]but-3-en-1-amine
CID 15524035
[1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-cyano-2-pyridinyl)ethyl]carbamic acid
CID 174204337
(E)-but-2-enedioic acid;1-[2-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]phenyl]but-3-en-1-amine
CID 158609991
[[1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-carboxy-2-pyridinyl)ethyl]amino]-tert-butyl-oxidosulfanium
CID 174205024
2-[(1S)-1-[[(1R)-1-phenylethyl]amino]but-3-enyl]phenol
CID 101211094
(S)-N-[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-bromo-2-pyridinyl)ethyl]propane-2-sulfinamide
CID 164915490
[6-[2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]-2-pyridinyl]carbamic acid
CID 174201473

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-[2-(1,2-benzoxazol-3-yl)phenyl]but-3-enylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[1-[2-(1,2-benzoxazol-3-yl)phenyl]but-3-enylamino]-3-methylbutanoic acid (CID 139834953) is (2S)-2-[1-[2-(1,2-benzoxazol-3-yl)phenyl]but-3-enylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[1-[2-(1,2-benzoxazol-3-yl)phenyl]but-3-enylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[1-[2-(1,2-benzoxazol-3-yl)phenyl]but-3-enylamino]-3-methylbutanoic acid is C=CCC(N[C@H](C(=O)O)C(C)C)c1ccccc1-c1noc2ccccc12.
What is the InChIKey of (2S)-2-[1-[2-(1,2-benzoxazol-3-yl)phenyl]but-3-enylamino]-3-methylbutanoic acid?
The InChIKey is CNSNSJUWNXTEAA-IJHRGXPZSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-4-9-18(23-20(14(2)3)22(25)26)15-10-5-6-11-16(15)21-17-12-7-8-13-19(17)27-24-21/h4-8,10-14,18,20,23H,1,9H2,2-3H3,(H,25,26)/t18?,20-/m0/s1.
What are the key properties of (2S)-2-[1-[2-(1,2-benzoxazol-3-yl)phenyl]but-3-enylamino]-3-methylbutanoic acid?
(2S)-2-[1-[2-(1,2-benzoxazol-3-yl)phenyl]but-3-enylamino]-3-methylbutanoic acid has a molecular weight of 364.45 g/mol, XLogP of 4.81, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-[2-(1,2-benzoxazol-3-yl)phenyl]but-3-enylamino]-3-methylbutanoic acid is sourced from PubChem (CID 139834953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).