methyl 2-[[4-(5-aminopentoxy)-2-hydroxybenzoyl]amino]-3-phenylpropanoate

C22H28N2O5 — CID 22094890

IUPACmethyl 2-[[4-(5-aminopentoxy)-2-hydroxybenzoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)c1ccc(OCCCCCN)cc1O
InChIInChI=1S/C22H28N2O5/c1-28-22(27)19(14-16-8-4-2-5-9-16)24-21(26)18-11-10-17(15-20(18)25)29-13-7-3-6-12-23/h2,4-5,8-11,15,19,25H,3,6-7,12-14,23H2,1H3,(H,24,26)
InChIKeyUZGDGAMLWMOPML-UHFFFAOYSA-N
MW400.48 g/mol
LogP2.41
Rot. Bonds11

About methyl 2-[[4-(5-aminopentoxy)-2-hydroxybenzoyl]amino]-3-phenylpropanoate

methyl 2-[[4-(5-aminopentoxy)-2-hydroxybenzoyl]amino]-3-phenylpropanoate (PubChem CID 22094890) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is methyl 2-[[4-(5-aminopentoxy)-2-hydroxybenzoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[4-(5-aminopentoxy)-2-hydroxybenzoyl]amino]-3-phenylpropanoate
PubChem CID22094890
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Namemethyl 2-[[4-(5-aminopentoxy)-2-hydroxybenzoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)c1ccc(OCCCCCN)cc1O
InChIInChI=1S/C22H28N2O5/c1-28-22(27)19(14-16-8-4-2-5-9-16)24-21(26)18-11-10-17(15-20(18)25)29-13-7-3-6-12-23/h2,4-5,8-11,15,19,25H,3,6-7,12-14,23H2,1H3,(H,24,26)
InChIKeyUZGDGAMLWMOPML-UHFFFAOYSA-N
XLogP2.41
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.41
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 (2S)-2-[[4-(4-aminobutoxy)-2-hydroxybenzoyl]amino]-3-phenylpropanoate
CID 59932446
methyl 2-[[5-(4-aminobutoxy)-3-hydroxynaphthalene-2-carbonyl]amino]-3-phenylpropanoate
CID 22094893
methyl 2-[[2-hydroxy-4-[4-(methylamino)butyl]benzoyl]amino]-3-phenylpropanoate
CID 22169076
methyl (2S)-2-[[2-hydroxy-4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methoxy]benzoyl]amino]-3-phenylpropanoate
CID 139721379
methyl (2S)-2-[[4-[(Z)-2-[4-(aminomethyl)phenyl]ethenyl]-2-hydroxybenzoyl]amino]-3-phenylpropanoate
CID 139721386
methyl 2-[(3-hydroxynaphthalene-2-carbonyl)amino]-3-(4-hydroxyphenyl)propanoate
CID 69207158
[4-(6-aminohexoxy)-2-hydroxyphenyl]-phenylmethanone
CID 54336810
methyl 2-[[5-acetyl-2-hydroxy-4-[5-(methylamino)pentyl]benzoyl]amino]-3-phenylpropanoate
CID 22094894
methyl 2-[(2-methylbenzoyl)amino]-3-phenylpropanoate
CID 3350942
methyl (2S)-3-(4-butoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 68523256
methyl 2-(7-aminoheptanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 23453623
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-phenylpropanoate
CID 40744068

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(5-aminopentoxy)-2-hydroxybenzoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl 2-[[4-(5-aminopentoxy)-2-hydroxybenzoyl]amino]-3-phenylpropanoate (CID 22094890) is methyl 2-[[4-(5-aminopentoxy)-2-hydroxybenzoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[[4-(5-aminopentoxy)-2-hydroxybenzoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl 2-[[4-(5-aminopentoxy)-2-hydroxybenzoyl]amino]-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)NC(=O)c1ccc(OCCCCCN)cc1O.
What is the InChIKey of methyl 2-[[4-(5-aminopentoxy)-2-hydroxybenzoyl]amino]-3-phenylpropanoate?
The InChIKey is UZGDGAMLWMOPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-28-22(27)19(14-16-8-4-2-5-9-16)24-21(26)18-11-10-17(15-20(18)25)29-13-7-3-6-12-23/h2,4-5,8-11,15,19,25H,3,6-7,12-14,23H2,1H3,(H,24,26).
What are the key properties of methyl 2-[[4-(5-aminopentoxy)-2-hydroxybenzoyl]amino]-3-phenylpropanoate?
methyl 2-[[4-(5-aminopentoxy)-2-hydroxybenzoyl]amino]-3-phenylpropanoate has a molecular weight of 400.48 g/mol, XLogP of 2.41, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(5-aminopentoxy)-2-hydroxybenzoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 22094890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).