(2R)-1-amino-2-methyl-4-[5-(4-phenylmethoxybutyl)thiophen-2-yl]butan-1-ol;(Z)-but-2-enedioic acid

C24H33NO6S — CID 69338414

IUPAC(2R)-1-amino-2-methyl-4-[5-(4-phenylmethoxybutyl)thiophen-2-yl]butan-1-ol;(Z)-but-2-enedioic acid
SMILESC[C@H](CCc1ccc(CCCCOCc2ccccc2)s1)C(N)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C20H29NO2S.C4H4O4/c1-16(20(21)22)10-11-19-13-12-18(24-19)9-5-6-14-23-15-17-7-3-2-4-8-17;5-3(6)1-2-4(7)8/h2-4,7-8,12-13,16,20,22H,5-6,9-11,14-15,21H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t16-,20?;/m1./s1
InChIKeyLGAUBCCWMUXHPB-IJVPQHCHSA-N
MW463.60 g/mol
LogP3.85
Rot. Bonds13

About (2R)-1-amino-2-methyl-4-[5-(4-phenylmethoxybutyl)thiophen-2-yl]butan-1-ol;(Z)-but-2-enedioic acid

(2R)-1-amino-2-methyl-4-[5-(4-phenylmethoxybutyl)thiophen-2-yl]butan-1-ol;(Z)-but-2-enedioic acid (PubChem CID 69338414) has the molecular formula C24H33NO6S and a molecular weight of 463.60 g/mol. Its IUPAC name is (2R)-1-amino-2-methyl-4-[5-(4-phenylmethoxybutyl)thiophen-2-yl]butan-1-ol;(Z)-but-2-enedioic acid.

Molecular Properties

Compound Name(2R)-1-amino-2-methyl-4-[5-(4-phenylmethoxybutyl)thiophen-2-yl]butan-1-ol;(Z)-but-2-enedioic acid
PubChem CID69338414
Molecular FormulaC24H33NO6S
Molecular Weight463.60 g/mol
Exact Mass463.20
IUPAC Name(2R)-1-amino-2-methyl-4-[5-(4-phenylmethoxybutyl)thiophen-2-yl]butan-1-ol;(Z)-but-2-enedioic acid
SMILESC[C@H](CCc1ccc(CCCCOCc2ccccc2)s1)C(N)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C20H29NO2S.C4H4O4/c1-16(20(21)22)10-11-19-13-12-18(24-19)9-5-6-14-23-15-17-7-3-2-4-8-17;5-3(6)1-2-4(7)8/h2-4,7-8,12-13,16,20,22H,5-6,9-11,14-15,21H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t16-,20?;/m1./s1
InChIKeyLGAUBCCWMUXHPB-IJVPQHCHSA-N
XLogP3.85
TPSA130.08 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.60
LogP ≤ 53.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-amino-2-methyl-4-[5-(5-phenylpentyl)thiophen-2-yl]butan-1-ol;oxalic acid
CID 20721232
(2R)-1-amino-2-methyl-4-[5-(4-phenylbut-1-ynyl)thiophen-2-yl]butan-1-ol;oxalic acid
CID 20721223
(2R)-6-phenylmethoxyhexan-2-ol
CID 50901799
2-[(2R)-1-amino-4-[5-(1-hydroxy-5-phenylpentyl)thiophen-2-yl]-2-methylbutoxy]-2-oxoacetic acid
CID 90815646
3-methyl-6-phenylmethoxyhexan-2-amine
CID 130588586
ethyl 2-hydroxy-6-phenylmethoxyhexanoate
CID 141379360
(2S)-2-methyl-5-phenylmethoxypentanal
CID 11218003
4-hydroxy-3-methyl-7-phenylmethoxyheptan-2-one
CID 18338993
3-methyl-6-phenylmethoxyhexan-2-one
CID 15686946
2-hydroxy-18-phenylmethoxyoctadecanoic acid
CID 101300553
acetic acid;5-phenylmethoxypentan-1-ol
CID 71441282
2-amino-6-phenylmethoxyhexanoic acid;2,4-diaminobutanoic acid;ethane
CID 145152386

Frequently Asked Questions

What is the IUPAC name of (2R)-1-amino-2-methyl-4-[5-(4-phenylmethoxybutyl)thiophen-2-yl]butan-1-ol;(Z)-but-2-enedioic acid?
The IUPAC name of (2R)-1-amino-2-methyl-4-[5-(4-phenylmethoxybutyl)thiophen-2-yl]butan-1-ol;(Z)-but-2-enedioic acid (CID 69338414) is (2R)-1-amino-2-methyl-4-[5-(4-phenylmethoxybutyl)thiophen-2-yl]butan-1-ol;(Z)-but-2-enedioic acid.
What is the SMILES notation for (2R)-1-amino-2-methyl-4-[5-(4-phenylmethoxybutyl)thiophen-2-yl]butan-1-ol;(Z)-but-2-enedioic acid?
The canonical SMILES for (2R)-1-amino-2-methyl-4-[5-(4-phenylmethoxybutyl)thiophen-2-yl]butan-1-ol;(Z)-but-2-enedioic acid is C[C@H](CCc1ccc(CCCCOCc2ccccc2)s1)C(N)O.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (2R)-1-amino-2-methyl-4-[5-(4-phenylmethoxybutyl)thiophen-2-yl]butan-1-ol;(Z)-but-2-enedioic acid?
The InChIKey is LGAUBCCWMUXHPB-IJVPQHCHSA-N. The full InChI is InChI=1S/C20H29NO2S.C4H4O4/c1-16(20(21)22)10-11-19-13-12-18(24-19)9-5-6-14-23-15-17-7-3-2-4-8-17;5-3(6)1-2-4(7)8/h2-4,7-8,12-13,16,20,22H,5-6,9-11,14-15,21H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t16-,20?;/m1./s1.
What are the key properties of (2R)-1-amino-2-methyl-4-[5-(4-phenylmethoxybutyl)thiophen-2-yl]butan-1-ol;(Z)-but-2-enedioic acid?
(2R)-1-amino-2-methyl-4-[5-(4-phenylmethoxybutyl)thiophen-2-yl]butan-1-ol;(Z)-but-2-enedioic acid has a molecular weight of 463.60 g/mol, XLogP of 3.85, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-amino-2-methyl-4-[5-(4-phenylmethoxybutyl)thiophen-2-yl]butan-1-ol;(Z)-but-2-enedioic acid is sourced from PubChem (CID 69338414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).