methyl (2S)-2-[[4-(4-aminobutoxy)-2-hydroxybenzoyl]amino]-3-phenylpropanoate

C21H26N2O5 — CID 59932446

IUPACmethyl (2S)-2-[[4-(4-aminobutoxy)-2-hydroxybenzoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(OCCCCN)cc1O
InChIInChI=1S/C21H26N2O5/c1-27-21(26)18(13-15-7-3-2-4-8-15)23-20(25)17-10-9-16(14-19(17)24)28-12-6-5-11-22/h2-4,7-10,14,18,24H,5-6,11-13,22H2,1H3,(H,23,25)/t18-/m0/s1
InChIKeyLTCQPVVNZMPUQM-SFHVURJKSA-N
MW386.45 g/mol
LogP2.02
Rot. Bonds10

About methyl (2S)-2-[[4-(4-aminobutoxy)-2-hydroxybenzoyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[4-(4-aminobutoxy)-2-hydroxybenzoyl]amino]-3-phenylpropanoate (PubChem CID 59932446) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is methyl (2S)-2-[[4-(4-aminobutoxy)-2-hydroxybenzoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-(4-aminobutoxy)-2-hydroxybenzoyl]amino]-3-phenylpropanoate
PubChem CID59932446
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Namemethyl (2S)-2-[[4-(4-aminobutoxy)-2-hydroxybenzoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(OCCCCN)cc1O
InChIInChI=1S/C21H26N2O5/c1-27-21(26)18(13-15-7-3-2-4-8-15)23-20(25)17-10-9-16(14-19(17)24)28-12-6-5-11-22/h2-4,7-10,14,18,24H,5-6,11-13,22H2,1H3,(H,23,25)/t18-/m0/s1
InChIKeyLTCQPVVNZMPUQM-SFHVURJKSA-N
XLogP2.02
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.02
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-[[4-(5-aminopentoxy)-2-hydroxybenzoyl]amino]-3-phenylpropanoate
CID 22094890
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-[(2-methylbenzoyl)amino]-3-phenylpropanoate
CID 3350942
methyl 2-[[5-acetyl-2-hydroxy-4-[5-(methylamino)pentyl]benzoyl]amino]-3-phenylpropanoate
CID 22094894
methyl (2S)-3-(4-butoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 68523256
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-phenylpropanoate
CID 40744068
methyl (2S)-3-phenyl-2-[[3-[(3-phenylmethoxyphenyl)methoxy]benzoyl]amino]propanoate
CID 66912841

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-(4-aminobutoxy)-2-hydroxybenzoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[4-(4-aminobutoxy)-2-hydroxybenzoyl]amino]-3-phenylpropanoate (CID 59932446) is methyl (2S)-2-[[4-(4-aminobutoxy)-2-hydroxybenzoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[4-(4-aminobutoxy)-2-hydroxybenzoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[4-(4-aminobutoxy)-2-hydroxybenzoyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(OCCCCN)cc1O.
What is the InChIKey of methyl (2S)-2-[[4-(4-aminobutoxy)-2-hydroxybenzoyl]amino]-3-phenylpropanoate?
The InChIKey is LTCQPVVNZMPUQM-SFHVURJKSA-N. The full InChI is InChI=1S/C21H26N2O5/c1-27-21(26)18(13-15-7-3-2-4-8-15)23-20(25)17-10-9-16(14-19(17)24)28-12-6-5-11-22/h2-4,7-10,14,18,24H,5-6,11-13,22H2,1H3,(H,23,25)/t18-/m0/s1.
What are the key properties of methyl (2S)-2-[[4-(4-aminobutoxy)-2-hydroxybenzoyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[4-(4-aminobutoxy)-2-hydroxybenzoyl]amino]-3-phenylpropanoate has a molecular weight of 386.45 g/mol, XLogP of 2.02, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-(4-aminobutoxy)-2-hydroxybenzoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 59932446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).