4-(4-ethylphenyl)benzoic acid;methyl (2S)-2-amino-3-azidobutanoate;methyl (2S)-3-azido-2-[[4-(4-ethylphenyl)benzoyl]amino]butanoate;hydrochloride

C40H47ClN8O7 — CID 159648970

IUPAC4-(4-ethylphenyl)benzoic acid;methyl (2S)-2-amino-3-azidobutanoate;methyl (2S)-3-azido-2-[[4-(4-ethylphenyl)benzoyl]amino]butanoate;hydrochloride
SMILESCCc1ccc(-c2ccc(C(=O)N[C@H](C(=O)OC)C(C)N=[N+]=[N-])cc2)cc1.CCc1ccc(-c2ccc(C(=O)O)cc2)cc1.COC(=O)[C@@H](N)C(C)N=[N+]=[N-].Cl
InChIInChI=1S/C20H22N4O3.C15H14O2.C5H10N4O2.ClH/c1-4-14-5-7-15(8-6-14)16-9-11-17(12-10-16)19(25)22-18(20(26)27-3)13(2)23-24-21;1-2-11-3-5-12(6-4-11)13-7-9-14(10-8-13)15(16)17;1-3(8-9-7)4(6)5(10)11-2;/h5-13,18H,4H2,1-3H3,(H,22,25);3-10H,2H2,1H3,(H,16,17);3-4H,6H2,1-2H3;1H/t13?,18-;;3?,4-;/m0.0./s1
InChIKeyYZMYLGJQGKBIPY-YKFHSSRJSA-N
MW787.32 g/mol
LogP8.11
Rot. Bonds13

About 4-(4-ethylphenyl)benzoic acid;methyl (2S)-2-amino-3-azidobutanoate;methyl (2S)-3-azido-2-[[4-(4-ethylphenyl)benzoyl]amino]butanoate;hydrochloride

4-(4-ethylphenyl)benzoic acid;methyl (2S)-2-amino-3-azidobutanoate;methyl (2S)-3-azido-2-[[4-(4-ethylphenyl)benzoyl]amino]butanoate;hydrochloride (PubChem CID 159648970) has the molecular formula C40H47ClN8O7 and a molecular weight of 787.32 g/mol. Its IUPAC name is 4-(4-ethylphenyl)benzoic acid;methyl (2S)-2-amino-3-azidobutanoate;methyl (2S)-3-azido-2-[[4-(4-ethylphenyl)benzoyl]amino]butanoate;hydrochloride.

Molecular Properties

Compound Name4-(4-ethylphenyl)benzoic acid;methyl (2S)-2-amino-3-azidobutanoate;methyl (2S)-3-azido-2-[[4-(4-ethylphenyl)benzoyl]amino]butanoate;hydrochloride
PubChem CID159648970
Molecular FormulaC40H47ClN8O7
Molecular Weight787.32 g/mol
Exact Mass786.33
IUPAC Name4-(4-ethylphenyl)benzoic acid;methyl (2S)-2-amino-3-azidobutanoate;methyl (2S)-3-azido-2-[[4-(4-ethylphenyl)benzoyl]amino]butanoate;hydrochloride
SMILESCCc1ccc(-c2ccc(C(=O)N[C@H](C(=O)OC)C(C)N=[N+]=[N-])cc2)cc1.CCc1ccc(-c2ccc(C(=O)O)cc2)cc1.COC(=O)[C@@H](N)C(C)N=[N+]=[N-].Cl
InChIInChI=1S/C20H22N4O3.C15H14O2.C5H10N4O2.ClH/c1-4-14-5-7-15(8-6-14)16-9-11-17(12-10-16)19(25)22-18(20(26)27-3)13(2)23-24-21;1-2-11-3-5-12(6-4-11)13-7-9-14(10-8-13)15(16)17;1-3(8-9-7)4(6)5(10)11-2;/h5-13,18H,4H2,1-3H3,(H,22,25);3-10H,2H2,1H3,(H,16,17);3-4H,6H2,1-2H3;1H/t13?,18-;;3?,4-;/m0.0./s1
InChIKeyYZMYLGJQGKBIPY-YKFHSSRJSA-N
XLogP8.11
TPSA242.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.32
LogP ≤ 58.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 4-(4-ethylphenyl)benzoic acid;methyl (2S)-2-amino-3-azidobutanoate;methyl (2S)-3-azido-2-[[4-(4-ethylphenyl)benzoyl]amino]butanoate;hydrochloride 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

methyl (2S,3R)-3-azido-2-[(4-phenylbenzoyl)amino]butanoate
CID 71163007
methyl (2S)-3-amino-2-[[4-(4-ethylphenyl)benzoyl]amino]butanoate
CID 59829940
N-[(3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(2-phenylethynyl)benzamide;methyl (3R)-3-azido-2-[[4-(2-phenylethynyl)benzoyl]amino]butanoate
CID 161091578
methyl (2S,3R)-3-azido-2-[[3-(2-phenylethynyl)benzoyl]amino]butanoate
CID 91316314
N-(1-amino-1-oxopropan-2-yl)-4-ethylbenzamide
CID 134045614
methyl (2S)-3-amino-2-[(4-ethylbenzoyl)amino]propanoate
CID 10586770
4-[(5S)-5-hydroxyhexa-1,3-diynyl]benzoic acid;methyl (2S,3R)-2-amino-3-hydroxybutanoate;methyl (2S,3R)-3-hydroxy-2-[[4-[(5S)-5-hydroxyhexa-1,3-diynyl]benzoyl]amino]butanoate
CID 162151722
methyl 2-[[4-(methoxymethyl)benzoyl]amino]-3-methylbutanoate
CID 43405155
(2S)-2-[(4-ethylbenzoyl)amino]-3-methylbutanoate
CID 6968937
methyl (2S,3S)-2-benzamido-3-methylpentanoate
CID 13148833
[2-(4-ethylphenyl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 2582687
4-(benzimidazol-1-ylmethyl)benzoic acid;methyl 2-amino-3-hydroxybutanoate;methyl 2-[[4-(benzimidazol-1-ylmethyl)benzoyl]amino]-3-hydroxybutanoate
CID 158681061

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylphenyl)benzoic acid;methyl (2S)-2-amino-3-azidobutanoate;methyl (2S)-3-azido-2-[[4-(4-ethylphenyl)benzoyl]amino]butanoate;hydrochloride?
The IUPAC name of 4-(4-ethylphenyl)benzoic acid;methyl (2S)-2-amino-3-azidobutanoate;methyl (2S)-3-azido-2-[[4-(4-ethylphenyl)benzoyl]amino]butanoate;hydrochloride (CID 159648970) is 4-(4-ethylphenyl)benzoic acid;methyl (2S)-2-amino-3-azidobutanoate;methyl (2S)-3-azido-2-[[4-(4-ethylphenyl)benzoyl]amino]butanoate;hydrochloride.
What is the SMILES notation for 4-(4-ethylphenyl)benzoic acid;methyl (2S)-2-amino-3-azidobutanoate;methyl (2S)-3-azido-2-[[4-(4-ethylphenyl)benzoyl]amino]butanoate;hydrochloride?
The canonical SMILES for 4-(4-ethylphenyl)benzoic acid;methyl (2S)-2-amino-3-azidobutanoate;methyl (2S)-3-azido-2-[[4-(4-ethylphenyl)benzoyl]amino]butanoate;hydrochloride is CCc1ccc(-c2ccc(C(=O)N[C@H](C(=O)OC)C(C)N=[N+]=[N-])cc2)cc1.CCc1ccc(-c2ccc(C(=O)O)cc2)cc1.COC(=O)[C@@H](N)C(C)N=[N+]=[N-].Cl.
What is the InChIKey of 4-(4-ethylphenyl)benzoic acid;methyl (2S)-2-amino-3-azidobutanoate;methyl (2S)-3-azido-2-[[4-(4-ethylphenyl)benzoyl]amino]butanoate;hydrochloride?
The InChIKey is YZMYLGJQGKBIPY-YKFHSSRJSA-N. The full InChI is InChI=1S/C20H22N4O3.C15H14O2.C5H10N4O2.ClH/c1-4-14-5-7-15(8-6-14)16-9-11-17(12-10-16)19(25)22-18(20(26)27-3)13(2)23-24-21;1-2-11-3-5-12(6-4-11)13-7-9-14(10-8-13)15(16)17;1-3(8-9-7)4(6)5(10)11-2;/h5-13,18H,4H2,1-3H3,(H,22,25);3-10H,2H2,1H3,(H,16,17);3-4H,6H2,1-2H3;1H/t13?,18-;;3?,4-;/m0.0./s1.
What are the key properties of 4-(4-ethylphenyl)benzoic acid;methyl (2S)-2-amino-3-azidobutanoate;methyl (2S)-3-azido-2-[[4-(4-ethylphenyl)benzoyl]amino]butanoate;hydrochloride?
4-(4-ethylphenyl)benzoic acid;methyl (2S)-2-amino-3-azidobutanoate;methyl (2S)-3-azido-2-[[4-(4-ethylphenyl)benzoyl]amino]butanoate;hydrochloride has a molecular weight of 787.32 g/mol, XLogP of 8.11, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylphenyl)benzoic acid;methyl (2S)-2-amino-3-azidobutanoate;methyl (2S)-3-azido-2-[[4-(4-ethylphenyl)benzoyl]amino]butanoate;hydrochloride is sourced from PubChem (CID 159648970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).