(2S)-2-amino-N-[2,3-di(tetradecoxy)propyl]-3-(4-phenylmethoxyphenyl)propanamide;hydrochloride

C47H81ClN2O4 — CID 134231569

IUPAC(2S)-2-amino-N-[2,3-di(tetradecoxy)propyl]-3-(4-phenylmethoxyphenyl)propanamide;hydrochloride
SMILESCCCCCCCCCCCCCCOCC(CNC(=O)[C@@H](N)Cc1ccc(OCc2ccccc2)cc1)OCCCCCCCCCCCCCC.Cl
InChIInChI=1S/C47H80N2O4.ClH/c1-3-5-7-9-11-13-15-17-19-21-23-28-36-51-41-45(52-37-29-24-22-20-18-16-14-12-10-8-6-4-2)39-49-47(50)46(48)38-42-32-34-44(35-33-42)53-40-43-30-26-25-27-31-43;/h25-27,30-35,45-46H,3-24,28-29,36-41,48H2,1-2H3,(H,49,50);1H/t45?,46-;/m0./s1
InChIKeyJMBILEZKUHVQCQ-PHYFDKDESA-N
MW773.63 g/mol
LogP12.48
Rot. Bonds37

About (2S)-2-amino-N-[2,3-di(tetradecoxy)propyl]-3-(4-phenylmethoxyphenyl)propanamide;hydrochloride

(2S)-2-amino-N-[2,3-di(tetradecoxy)propyl]-3-(4-phenylmethoxyphenyl)propanamide;hydrochloride (PubChem CID 134231569) has the molecular formula C47H81ClN2O4 and a molecular weight of 773.63 g/mol. Its IUPAC name is (2S)-2-amino-N-[2,3-di(tetradecoxy)propyl]-3-(4-phenylmethoxyphenyl)propanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[2,3-di(tetradecoxy)propyl]-3-(4-phenylmethoxyphenyl)propanamide;hydrochloride
PubChem CID134231569
Molecular FormulaC47H81ClN2O4
Molecular Weight773.63 g/mol
Exact Mass772.59
IUPAC Name(2S)-2-amino-N-[2,3-di(tetradecoxy)propyl]-3-(4-phenylmethoxyphenyl)propanamide;hydrochloride
SMILESCCCCCCCCCCCCCCOCC(CNC(=O)[C@@H](N)Cc1ccc(OCc2ccccc2)cc1)OCCCCCCCCCCCCCC.Cl
InChIInChI=1S/C47H80N2O4.ClH/c1-3-5-7-9-11-13-15-17-19-21-23-28-36-51-41-45(52-37-29-24-22-20-18-16-14-12-10-8-6-4-2)39-49-47(50)46(48)38-42-32-34-44(35-33-42)53-40-43-30-26-25-27-31-43;/h25-27,30-35,45-46H,3-24,28-29,36-41,48H2,1-2H3,(H,49,50);1H/t45?,46-;/m0./s1
InChIKeyJMBILEZKUHVQCQ-PHYFDKDESA-N
XLogP12.48
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds37
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.63
LogP ≤ 512.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-(3-phenoxypropyl)-3-(4-phenylmethoxyphenyl)propanamide
CID 131720927
methyl 2-hexoxy-3-(4-phenylmethoxyphenyl)propanoate
CID 54519655
(2S)-2,6-diamino-N-[2,3-di(tetradecoxy)propyl]hexanamide;hydrochloride
CID 164615658
(2S)-2-amino-3-(4-undecoxyphenyl)propanoic acid
CID 102330984
(2S)-6-amino-2-(benzylamino)-N-(2,3-diheptoxypropyl)hexanamide;dihydrochloride
CID 134231468
(2R)-2-amino-N,N-dipentyl-3-(4-phenylmethoxyphenyl)propanamide;hydrochloride
CID 67871370
2-amino-N-decyl-3-phenylpropanamide
CID 122423651
2-amino-3-phenyl-N-(3-propoxypropyl)propanamide
CID 82942033
[(2R)-1-butoxypropan-2-yl] 4-phenylmethoxybenzoate
CID 139696533
2-amino-3-phenyl-N-[3-(1-phenylethoxy)propyl]propanamide;hydrochloride
CID 119273566
8-(4-phenylmethoxyphenoxy)octyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
CID 16720426
2-amino-N-(3-butoxypropyl)-3-(4-hydroxyphenyl)propanamide
CID 114350754

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2,3-di(tetradecoxy)propyl]-3-(4-phenylmethoxyphenyl)propanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[2,3-di(tetradecoxy)propyl]-3-(4-phenylmethoxyphenyl)propanamide;hydrochloride (CID 134231569) is (2S)-2-amino-N-[2,3-di(tetradecoxy)propyl]-3-(4-phenylmethoxyphenyl)propanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[2,3-di(tetradecoxy)propyl]-3-(4-phenylmethoxyphenyl)propanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[2,3-di(tetradecoxy)propyl]-3-(4-phenylmethoxyphenyl)propanamide;hydrochloride is CCCCCCCCCCCCCCOCC(CNC(=O)[C@@H](N)Cc1ccc(OCc2ccccc2)cc1)OCCCCCCCCCCCCCC.Cl.
What is the InChIKey of (2S)-2-amino-N-[2,3-di(tetradecoxy)propyl]-3-(4-phenylmethoxyphenyl)propanamide;hydrochloride?
The InChIKey is JMBILEZKUHVQCQ-PHYFDKDESA-N. The full InChI is InChI=1S/C47H80N2O4.ClH/c1-3-5-7-9-11-13-15-17-19-21-23-28-36-51-41-45(52-37-29-24-22-20-18-16-14-12-10-8-6-4-2)39-49-47(50)46(48)38-42-32-34-44(35-33-42)53-40-43-30-26-25-27-31-43;/h25-27,30-35,45-46H,3-24,28-29,36-41,48H2,1-2H3,(H,49,50);1H/t45?,46-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[2,3-di(tetradecoxy)propyl]-3-(4-phenylmethoxyphenyl)propanamide;hydrochloride?
(2S)-2-amino-N-[2,3-di(tetradecoxy)propyl]-3-(4-phenylmethoxyphenyl)propanamide;hydrochloride has a molecular weight of 773.63 g/mol, XLogP of 12.48, 37 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2,3-di(tetradecoxy)propyl]-3-(4-phenylmethoxyphenyl)propanamide;hydrochloride is sourced from PubChem (CID 134231569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).