1,3-benzoxazol-2-ylmethyl (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate

C22H24N2O5 — CID 55937071

IUPAC1,3-benzoxazol-2-ylmethyl (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
SMILESCCOc1ccc(C(=O)N[C@H](C(=O)OCc2nc3ccccc3o2)C(C)C)cc1
InChIInChI=1S/C22H24N2O5/c1-4-27-16-11-9-15(10-12-16)21(25)24-20(14(2)3)22(26)28-13-19-23-17-7-5-6-8-18(17)29-19/h5-12,14,20H,4,13H2,1-3H3,(H,24,25)/t20-/m0/s1
InChIKeyPHUIPGVDCKUOAQ-FQEVSTJZSA-N
MW396.44 g/mol
LogP3.72
Rot. Bonds8

About 1,3-benzoxazol-2-ylmethyl (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate

1,3-benzoxazol-2-ylmethyl (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate (PubChem CID 55937071) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is 1,3-benzoxazol-2-ylmethyl (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name1,3-benzoxazol-2-ylmethyl (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
PubChem CID55937071
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name1,3-benzoxazol-2-ylmethyl (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
SMILESCCOc1ccc(C(=O)N[C@H](C(=O)OCc2nc3ccccc3o2)C(C)C)cc1
InChIInChI=1S/C22H24N2O5/c1-4-27-16-11-9-15(10-12-16)21(25)24-20(14(2)3)22(26)28-13-19-23-17-7-5-6-8-18(17)29-19/h5-12,14,20H,4,13H2,1-3H3,(H,24,25)/t20-/m0/s1
InChIKeyPHUIPGVDCKUOAQ-FQEVSTJZSA-N
XLogP3.72
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1,3-benzoxazol-2-ylmethyl (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-fluorophenyl)methyl 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 55305874
(5-chlorothiophen-2-yl)methyl (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 55925620
[2-(carbamoylamino)-2-oxoethyl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 7567179
(2-acetamido-1,3-thiazol-4-yl)methyl (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 55936404
[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 55942342
N-[1-(1,3-benzoxazol-2-yl)ethyl]-4-phenylmethoxybenzamide
CID 110278892
4-ethoxy-N-[(2S)-3-methyl-1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-1-oxobutan-2-yl]benzamide
CID 34747353
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 55305941
N-[1-(1,3-benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 4811593
[2-(2-ethylanilino)-2-oxoethyl] 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 55305782
N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-4-ethoxybenzamide
CID 77039288
1,3-benzodioxol-5-yl 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 3539693

Frequently Asked Questions

What is the IUPAC name of 1,3-benzoxazol-2-ylmethyl (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate?
The IUPAC name of 1,3-benzoxazol-2-ylmethyl (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate (CID 55937071) is 1,3-benzoxazol-2-ylmethyl (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for 1,3-benzoxazol-2-ylmethyl (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for 1,3-benzoxazol-2-ylmethyl (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate is CCOc1ccc(C(=O)N[C@H](C(=O)OCc2nc3ccccc3o2)C(C)C)cc1.
What is the InChIKey of 1,3-benzoxazol-2-ylmethyl (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate?
The InChIKey is PHUIPGVDCKUOAQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-4-27-16-11-9-15(10-12-16)21(25)24-20(14(2)3)22(26)28-13-19-23-17-7-5-6-8-18(17)29-19/h5-12,14,20H,4,13H2,1-3H3,(H,24,25)/t20-/m0/s1.
What are the key properties of 1,3-benzoxazol-2-ylmethyl (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate?
1,3-benzoxazol-2-ylmethyl (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate has a molecular weight of 396.44 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzoxazol-2-ylmethyl (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 55937071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).