3-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]amino]-3-(4-tert-butylphenyl)propanoic acid

C23H24N2O4 — CID 102559935

IUPAC3-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]amino]-3-(4-tert-butylphenyl)propanoic acid
SMILESCC(C)(C)c1ccc(C(CC(=O)O)NC(=O)/C=C/c2nc3ccccc3o2)cc1
InChIInChI=1S/C23H24N2O4/c1-23(2,3)16-10-8-15(9-11-16)18(14-22(27)28)24-20(26)12-13-21-25-17-6-4-5-7-19(17)29-21/h4-13,18H,14H2,1-3H3,(H,24,26)(H,27,28)/b13-12+
InChIKeyDXGHNOXLLFWAPR-OUKQBFOZSA-N
MW392.46 g/mol
LogP4.47
Rot. Bonds6

About 3-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]amino]-3-(4-tert-butylphenyl)propanoic acid

3-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]amino]-3-(4-tert-butylphenyl)propanoic acid (PubChem CID 102559935) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is 3-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]amino]-3-(4-tert-butylphenyl)propanoic acid.

Molecular Properties

Compound Name3-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]amino]-3-(4-tert-butylphenyl)propanoic acid
PubChem CID102559935
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Name3-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]amino]-3-(4-tert-butylphenyl)propanoic acid
SMILESCC(C)(C)c1ccc(C(CC(=O)O)NC(=O)/C=C/c2nc3ccccc3o2)cc1
InChIInChI=1S/C23H24N2O4/c1-23(2,3)16-10-8-15(9-11-16)18(14-22(27)28)24-20(26)12-13-21-25-17-6-4-5-7-19(17)29-21/h4-13,18H,14H2,1-3H3,(H,24,26)(H,27,28)/b13-12+
InChIKeyDXGHNOXLLFWAPR-OUKQBFOZSA-N
XLogP4.47
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]amino]butanoic acid
CID 43360838
3-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-3-methylbutanoic acid
CID 77058394
4-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]pentanoic acid
CID 77020455
(2S,3R)-2-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]amino]-3-hydroxybutanoic acid
CID 104964853
3-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-2-methylpropanoic acid
CID 76953448
3-(1,3-benzoxazol-2-yl)-N-(2-hydroxy-2-methylbutyl)prop-2-enamide
CID 77056591
(E)-3-(1,3-benzoxazol-2-yl)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 87031990
(E)-3-(1,3-benzoxazol-2-yl)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]prop-2-enamide
CID 31357759
3-(1,3-benzoxazol-2-yl)-N-(3-hydroxy-2-methylpropyl)prop-2-enamide
CID 77055782
2-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]-methylamino]acetic acid
CID 43356239
(E)-3-(1,3-benzoxazol-2-yl)-N-(1-morpholin-4-ylpropan-2-yl)prop-2-enamide
CID 51083819
N-(2-amino-2-oxoethyl)-3-(1,3-benzoxazol-2-yl)prop-2-enamide
CID 76873687

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]amino]-3-(4-tert-butylphenyl)propanoic acid?
The IUPAC name of 3-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]amino]-3-(4-tert-butylphenyl)propanoic acid (CID 102559935) is 3-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]amino]-3-(4-tert-butylphenyl)propanoic acid.
What is the SMILES notation for 3-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]amino]-3-(4-tert-butylphenyl)propanoic acid?
The canonical SMILES for 3-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]amino]-3-(4-tert-butylphenyl)propanoic acid is CC(C)(C)c1ccc(C(CC(=O)O)NC(=O)/C=C/c2nc3ccccc3o2)cc1.
What is the InChIKey of 3-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]amino]-3-(4-tert-butylphenyl)propanoic acid?
The InChIKey is DXGHNOXLLFWAPR-OUKQBFOZSA-N. The full InChI is InChI=1S/C23H24N2O4/c1-23(2,3)16-10-8-15(9-11-16)18(14-22(27)28)24-20(26)12-13-21-25-17-6-4-5-7-19(17)29-21/h4-13,18H,14H2,1-3H3,(H,24,26)(H,27,28)/b13-12+.
What are the key properties of 3-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]amino]-3-(4-tert-butylphenyl)propanoic acid?
3-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]amino]-3-(4-tert-butylphenyl)propanoic acid has a molecular weight of 392.46 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]amino]-3-(4-tert-butylphenyl)propanoic acid is sourced from PubChem (CID 102559935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).