methyl 2-[[2-hydroxy-4-[4-(methylamino)butyl]benzoyl]amino]-3-phenylpropanoate

C22H28N2O4 — CID 22169076

IUPACmethyl 2-[[2-hydroxy-4-[4-(methylamino)butyl]benzoyl]amino]-3-phenylpropanoate
SMILESCNCCCCc1ccc(C(=O)NC(Cc2ccccc2)C(=O)OC)c(O)c1
InChIInChI=1S/C22H28N2O4/c1-23-13-7-6-10-17-11-12-18(20(25)15-17)21(26)24-19(22(27)28-2)14-16-8-4-3-5-9-16/h3-5,8-9,11-12,15,19,23,25H,6-7,10,13-14H2,1-2H3,(H,24,26)
InChIKeyBYODXWQIRXARLT-UHFFFAOYSA-N
MW384.48 g/mol
LogP2.45
Rot. Bonds10

About methyl 2-[[2-hydroxy-4-[4-(methylamino)butyl]benzoyl]amino]-3-phenylpropanoate

methyl 2-[[2-hydroxy-4-[4-(methylamino)butyl]benzoyl]amino]-3-phenylpropanoate (PubChem CID 22169076) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is methyl 2-[[2-hydroxy-4-[4-(methylamino)butyl]benzoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[2-hydroxy-4-[4-(methylamino)butyl]benzoyl]amino]-3-phenylpropanoate
PubChem CID22169076
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Namemethyl 2-[[2-hydroxy-4-[4-(methylamino)butyl]benzoyl]amino]-3-phenylpropanoate
SMILESCNCCCCc1ccc(C(=O)NC(Cc2ccccc2)C(=O)OC)c(O)c1
InChIInChI=1S/C22H28N2O4/c1-23-13-7-6-10-17-11-12-18(20(25)15-17)21(26)24-19(22(27)28-2)14-16-8-4-3-5-9-16/h3-5,8-9,11-12,15,19,23,25H,6-7,10,13-14H2,1-2H3,(H,24,26)
InChIKeyBYODXWQIRXARLT-UHFFFAOYSA-N
XLogP2.45
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[5-acetyl-2-hydroxy-4-[5-(methylamino)pentyl]benzoyl]amino]-3-phenylpropanoate
CID 22094894
methyl (2S)-2-[[4-(4-aminobutoxy)-2-hydroxybenzoyl]amino]-3-phenylpropanoate
CID 59932446
methyl (2S)-2-[[3,5-dichloro-2-hydroxy-4-[5-(methylamino)pentyl]benzoyl]amino]-3-phenylpropanoate;hydrochloride
CID 87990003
methyl 2-[[4-(5-aminopentoxy)-2-hydroxybenzoyl]amino]-3-phenylpropanoate
CID 22094890
methyl (2S)-2-[[4-[(Z)-2-[4-(aminomethyl)phenyl]ethenyl]-2-hydroxybenzoyl]amino]-3-phenylpropanoate
CID 139721386
methyl (2S)-2-[[2-hydroxy-4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methoxy]benzoyl]amino]-3-phenylpropanoate
CID 139721379
methyl 2-[(3-hydroxynaphthalene-2-carbonyl)amino]-3-(4-hydroxyphenyl)propanoate
CID 69207158
methyl 2-[(2-methylbenzoyl)amino]-3-phenylpropanoate
CID 3350942
methyl 2-[[2-hydroxy-4-[methyl-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]methyl]amino]benzoyl]amino]-3-phenylpropanoate
CID 139721321
ethyl (2R)-2-[[5-chloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate;molecular hydrogen;hydrochloride
CID 158086950
methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-3-phenylpropanoate
CID 59949188
ethyl (2R)-2-[[3-chloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate
CID 59901914

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-hydroxy-4-[4-(methylamino)butyl]benzoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl 2-[[2-hydroxy-4-[4-(methylamino)butyl]benzoyl]amino]-3-phenylpropanoate (CID 22169076) is methyl 2-[[2-hydroxy-4-[4-(methylamino)butyl]benzoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[[2-hydroxy-4-[4-(methylamino)butyl]benzoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl 2-[[2-hydroxy-4-[4-(methylamino)butyl]benzoyl]amino]-3-phenylpropanoate is CNCCCCc1ccc(C(=O)NC(Cc2ccccc2)C(=O)OC)c(O)c1.
What is the InChIKey of methyl 2-[[2-hydroxy-4-[4-(methylamino)butyl]benzoyl]amino]-3-phenylpropanoate?
The InChIKey is BYODXWQIRXARLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-23-13-7-6-10-17-11-12-18(20(25)15-17)21(26)24-19(22(27)28-2)14-16-8-4-3-5-9-16/h3-5,8-9,11-12,15,19,23,25H,6-7,10,13-14H2,1-2H3,(H,24,26).
What are the key properties of methyl 2-[[2-hydroxy-4-[4-(methylamino)butyl]benzoyl]amino]-3-phenylpropanoate?
methyl 2-[[2-hydroxy-4-[4-(methylamino)butyl]benzoyl]amino]-3-phenylpropanoate has a molecular weight of 384.48 g/mol, XLogP of 2.45, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-hydroxy-4-[4-(methylamino)butyl]benzoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 22169076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).