2-oxobutyl 3-(5-acetamido-4-amino-N-benzyl-2-methoxyanilino)propanoate

C23H29N3O5 — CID 155150518

IUPAC2-oxobutyl 3-(5-acetamido-4-amino-N-benzyl-2-methoxyanilino)propanoate
SMILESCCC(=O)COC(=O)CCN(Cc1ccccc1)c1cc(NC(C)=O)c(N)cc1OC
InChIInChI=1S/C23H29N3O5/c1-4-18(28)15-31-23(29)10-11-26(14-17-8-6-5-7-9-17)21-13-20(25-16(2)27)19(24)12-22(21)30-3/h5-9,12-13H,4,10-11,14-15,24H2,1-3H3,(H,25,27)
InChIKeyMGXGBLBUPUFQLA-UHFFFAOYSA-N
MW427.50 g/mol
LogP3.15
Rot. Bonds11

About 2-oxobutyl 3-(5-acetamido-4-amino-N-benzyl-2-methoxyanilino)propanoate

2-oxobutyl 3-(5-acetamido-4-amino-N-benzyl-2-methoxyanilino)propanoate (PubChem CID 155150518) has the molecular formula C23H29N3O5 and a molecular weight of 427.50 g/mol. Its IUPAC name is 2-oxobutyl 3-(5-acetamido-4-amino-N-benzyl-2-methoxyanilino)propanoate.

Molecular Properties

Compound Name2-oxobutyl 3-(5-acetamido-4-amino-N-benzyl-2-methoxyanilino)propanoate
PubChem CID155150518
Molecular FormulaC23H29N3O5
Molecular Weight427.50 g/mol
Exact Mass427.21
IUPAC Name2-oxobutyl 3-(5-acetamido-4-amino-N-benzyl-2-methoxyanilino)propanoate
SMILESCCC(=O)COC(=O)CCN(Cc1ccccc1)c1cc(NC(C)=O)c(N)cc1OC
InChIInChI=1S/C23H29N3O5/c1-4-18(28)15-31-23(29)10-11-26(14-17-8-6-5-7-9-17)21-13-20(25-16(2)27)19(24)12-22(21)30-3/h5-9,12-13H,4,10-11,14-15,24H2,1-3H3,(H,25,27)
InChIKeyMGXGBLBUPUFQLA-UHFFFAOYSA-N
XLogP3.15
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-amino-2-methoxy-N-(3-oxopentyl)-5-(prop-1-en-2-ylamino)anilino]pentan-3-one
CID 129227301
[2-amino-5-[bis(3-methoxy-3-oxopropyl)amino]-4-methoxyphenyl]carbamic acid
CID 167055796
methyl 3-(5-acetamido-4-amino-2-methoxy-N-methylanilino)propanoate
CID 155150487
2-oxopropyl 3-[5-acetamido-N-benzyl-4-[(2-chloro-4,6-dinitrophenyl)diazenyl]-2-methoxyanilino]propanoate
CID 90138051
N-[2-amino-5-[bis(prop-2-enyl)amino]-4-methoxyphenyl]acetamide
CID 155148680
N-[3-[benzyl(butyl)amino]-4-methoxyphenyl]acetamide
CID 21396739
ethyl 3-[benzyl-[(2,4-dimethoxyphenyl)carbamoyl]amino]propanoate
CID 42697513
N-(5-amino-2-methoxyphenyl)-4-[benzyl(ethyl)amino]butanamide
CID 113222024
[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 3-phenylpropanoate
CID 9016443
3-[(3-acetamido-4-methoxyphenyl)sulfonyl-benzylamino]propanamide
CID 24555959
N-[5-[[benzyl(ethyl)carbamoyl]amino]-2-methoxyphenyl]acetamide
CID 51080356
3-[acetyl(benzyl)amino]-N-(2-amino-5-methoxyphenyl)propanamide;hydrochloride
CID 119420682

Frequently Asked Questions

What is the IUPAC name of 2-oxobutyl 3-(5-acetamido-4-amino-N-benzyl-2-methoxyanilino)propanoate?
The IUPAC name of 2-oxobutyl 3-(5-acetamido-4-amino-N-benzyl-2-methoxyanilino)propanoate (CID 155150518) is 2-oxobutyl 3-(5-acetamido-4-amino-N-benzyl-2-methoxyanilino)propanoate.
What is the SMILES notation for 2-oxobutyl 3-(5-acetamido-4-amino-N-benzyl-2-methoxyanilino)propanoate?
The canonical SMILES for 2-oxobutyl 3-(5-acetamido-4-amino-N-benzyl-2-methoxyanilino)propanoate is CCC(=O)COC(=O)CCN(Cc1ccccc1)c1cc(NC(C)=O)c(N)cc1OC.
What is the InChIKey of 2-oxobutyl 3-(5-acetamido-4-amino-N-benzyl-2-methoxyanilino)propanoate?
The InChIKey is MGXGBLBUPUFQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5/c1-4-18(28)15-31-23(29)10-11-26(14-17-8-6-5-7-9-17)21-13-20(25-16(2)27)19(24)12-22(21)30-3/h5-9,12-13H,4,10-11,14-15,24H2,1-3H3,(H,25,27).
What are the key properties of 2-oxobutyl 3-(5-acetamido-4-amino-N-benzyl-2-methoxyanilino)propanoate?
2-oxobutyl 3-(5-acetamido-4-amino-N-benzyl-2-methoxyanilino)propanoate has a molecular weight of 427.50 g/mol, XLogP of 3.15, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxobutyl 3-(5-acetamido-4-amino-N-benzyl-2-methoxyanilino)propanoate is sourced from PubChem (CID 155150518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).