methyl 2-[[5-acetyl-2-hydroxy-4-[5-(methylamino)pentyl]benzoyl]amino]-3-phenylpropanoate

C25H32N2O5 — CID 22094894

IUPACmethyl 2-[[5-acetyl-2-hydroxy-4-[5-(methylamino)pentyl]benzoyl]amino]-3-phenylpropanoate
SMILESCNCCCCCc1cc(O)c(C(=O)NC(Cc2ccccc2)C(=O)OC)cc1C(C)=O
InChIInChI=1S/C25H32N2O5/c1-17(28)20-16-21(23(29)15-19(20)12-8-5-9-13-26-2)24(30)27-22(25(31)32-3)14-18-10-6-4-7-11-18/h4,6-7,10-11,15-16,22,26,29H,5,8-9,12-14H2,1-3H3,(H,27,30)
InChIKeyKQGDLFQBEGCCEB-UHFFFAOYSA-N
MW440.54 g/mol
LogP3.04
Rot. Bonds12

About methyl 2-[[5-acetyl-2-hydroxy-4-[5-(methylamino)pentyl]benzoyl]amino]-3-phenylpropanoate

methyl 2-[[5-acetyl-2-hydroxy-4-[5-(methylamino)pentyl]benzoyl]amino]-3-phenylpropanoate (PubChem CID 22094894) has the molecular formula C25H32N2O5 and a molecular weight of 440.54 g/mol. Its IUPAC name is methyl 2-[[5-acetyl-2-hydroxy-4-[5-(methylamino)pentyl]benzoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[5-acetyl-2-hydroxy-4-[5-(methylamino)pentyl]benzoyl]amino]-3-phenylpropanoate
PubChem CID22094894
Molecular FormulaC25H32N2O5
Molecular Weight440.54 g/mol
Exact Mass440.23
IUPAC Namemethyl 2-[[5-acetyl-2-hydroxy-4-[5-(methylamino)pentyl]benzoyl]amino]-3-phenylpropanoate
SMILESCNCCCCCc1cc(O)c(C(=O)NC(Cc2ccccc2)C(=O)OC)cc1C(C)=O
InChIInChI=1S/C25H32N2O5/c1-17(28)20-16-21(23(29)15-19(20)12-8-5-9-13-26-2)24(30)27-22(25(31)32-3)14-18-10-6-4-7-11-18/h4,6-7,10-11,15-16,22,26,29H,5,8-9,12-14H2,1-3H3,(H,27,30)
InChIKeyKQGDLFQBEGCCEB-UHFFFAOYSA-N
XLogP3.04
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[2-hydroxy-4-[4-(methylamino)butyl]benzoyl]amino]-3-phenylpropanoate
CID 22169076
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
ethyl 2-[[5-chloro-4-[5-(dimethylamino)pentyl]-2-hydroxybenzoyl]amino]-3-phenylpropanoate
CID 22094852
methyl (2S)-2-[[4-(4-aminobutoxy)-2-hydroxybenzoyl]amino]-3-phenylpropanoate
CID 59932446
methyl 2-[(3-hydroxynaphthalene-2-carbonyl)amino]-3-(4-hydroxyphenyl)propanoate
CID 69207158
ethyl (2R)-2-[[5-chloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate;molecular hydrogen;hydrochloride
CID 158086950
methyl (2S)-2-[(5-acetylthiophene-2-carbonyl)amino]-3-phenylpropanoate
CID 18104502
methyl 2-[(2-methylbenzoyl)amino]-3-phenylpropanoate
CID 3350942
methyl (2S)-2-[[4-[(Z)-2-[4-(aminomethyl)phenyl]ethenyl]-2-hydroxybenzoyl]amino]-3-phenylpropanoate
CID 139721386
methyl (2S)-2-[[5-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]thiophene-2-carbonyl]amino]-3-phenylpropanoate
CID 139079472
ethane;methyl 2-acetamido-3-phenylpropanoate;N-methylmethanamine
CID 91439308

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-acetyl-2-hydroxy-4-[5-(methylamino)pentyl]benzoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl 2-[[5-acetyl-2-hydroxy-4-[5-(methylamino)pentyl]benzoyl]amino]-3-phenylpropanoate (CID 22094894) is methyl 2-[[5-acetyl-2-hydroxy-4-[5-(methylamino)pentyl]benzoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[[5-acetyl-2-hydroxy-4-[5-(methylamino)pentyl]benzoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl 2-[[5-acetyl-2-hydroxy-4-[5-(methylamino)pentyl]benzoyl]amino]-3-phenylpropanoate is CNCCCCCc1cc(O)c(C(=O)NC(Cc2ccccc2)C(=O)OC)cc1C(C)=O.
What is the InChIKey of methyl 2-[[5-acetyl-2-hydroxy-4-[5-(methylamino)pentyl]benzoyl]amino]-3-phenylpropanoate?
The InChIKey is KQGDLFQBEGCCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O5/c1-17(28)20-16-21(23(29)15-19(20)12-8-5-9-13-26-2)24(30)27-22(25(31)32-3)14-18-10-6-4-7-11-18/h4,6-7,10-11,15-16,22,26,29H,5,8-9,12-14H2,1-3H3,(H,27,30).
What are the key properties of methyl 2-[[5-acetyl-2-hydroxy-4-[5-(methylamino)pentyl]benzoyl]amino]-3-phenylpropanoate?
methyl 2-[[5-acetyl-2-hydroxy-4-[5-(methylamino)pentyl]benzoyl]amino]-3-phenylpropanoate has a molecular weight of 440.54 g/mol, XLogP of 3.04, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-acetyl-2-hydroxy-4-[5-(methylamino)pentyl]benzoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 22094894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).