(2R)-1-amino-2-methyl-4-[5-(4-phenylbut-1-ynyl)thiophen-2-yl]butan-1-ol;oxalic acid

C21H25NO5S — CID 20721223

IUPAC(2R)-1-amino-2-methyl-4-[5-(4-phenylbut-1-ynyl)thiophen-2-yl]butan-1-ol;oxalic acid
SMILESC[C@H](CCc1ccc(C#CCCc2ccccc2)s1)C(N)O.O=C(O)C(=O)O
InChIInChI=1S/C19H23NOS.C2H2O4/c1-15(19(20)21)11-12-18-14-13-17(22-18)10-6-5-9-16-7-3-2-4-8-16;3-1(4)2(5)6/h2-4,7-8,13-15,19,21H,5,9,11-12,20H2,1H3;(H,3,4)(H,5,6)/t15-,19?;/m1./s1
InChIKeyJTOHLDGLKDDWKO-FMBFNYOVSA-N
MW403.50 g/mol
LogP2.73
Rot. Bonds6

About (2R)-1-amino-2-methyl-4-[5-(4-phenylbut-1-ynyl)thiophen-2-yl]butan-1-ol;oxalic acid

(2R)-1-amino-2-methyl-4-[5-(4-phenylbut-1-ynyl)thiophen-2-yl]butan-1-ol;oxalic acid (PubChem CID 20721223) has the molecular formula C21H25NO5S and a molecular weight of 403.50 g/mol. Its IUPAC name is (2R)-1-amino-2-methyl-4-[5-(4-phenylbut-1-ynyl)thiophen-2-yl]butan-1-ol;oxalic acid.

Molecular Properties

Compound Name(2R)-1-amino-2-methyl-4-[5-(4-phenylbut-1-ynyl)thiophen-2-yl]butan-1-ol;oxalic acid
PubChem CID20721223
Molecular FormulaC21H25NO5S
Molecular Weight403.50 g/mol
Exact Mass403.15
IUPAC Name(2R)-1-amino-2-methyl-4-[5-(4-phenylbut-1-ynyl)thiophen-2-yl]butan-1-ol;oxalic acid
SMILESC[C@H](CCc1ccc(C#CCCc2ccccc2)s1)C(N)O.O=C(O)C(=O)O
InChIInChI=1S/C19H23NOS.C2H2O4/c1-15(19(20)21)11-12-18-14-13-17(22-18)10-6-5-9-16-7-3-2-4-8-16;3-1(4)2(5)6/h2-4,7-8,13-15,19,21H,5,9,11-12,20H2,1H3;(H,3,4)(H,5,6)/t15-,19?;/m1./s1
InChIKeyJTOHLDGLKDDWKO-FMBFNYOVSA-N
XLogP2.73
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 52.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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-phenylmethoxybutyl)thiophen-2-yl]butan-1-ol;(Z)-but-2-enedioic acid
CID 69338414
2-[(2R)-1-amino-4-[5-(1-hydroxy-5-phenylpentyl)thiophen-2-yl]-2-methylbutoxy]-2-oxoacetic acid
CID 90815646
2-methyl-4-phenylbutane-1,1-diol
CID 20647936
5-(3-aminoprop-1-ynyl)-N-(2-phenylethyl)thiophene-2-carboxamide
CID 61075127
N-[(2S)-4-(5-benzylthiophen-2-yl)but-3-yn-2-yl]-N-hydroxyacetamide
CID 71492476
acetyl 2-methyl-4-phenylbutanoate
CID 174376937
(3S,4S)-2,4-dimethyl-8-phenyloct-5-yn-3-ol
CID 102598635
2-amino-2-methyl-4-[5-(5-phenoxypent-1-ynyl)thiophen-2-yl]butan-1-ol
CID 22279654
2-amino-N-but-2-ynyl-4-phenylbutanamide
CID 114929350
2-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-4-phenylbutanamide
CID 106048013
methyl (2R)-2-hydroxy-4-phenylbutanoate
CID 10878023

Frequently Asked Questions

What is the IUPAC name of (2R)-1-amino-2-methyl-4-[5-(4-phenylbut-1-ynyl)thiophen-2-yl]butan-1-ol;oxalic acid?
The IUPAC name of (2R)-1-amino-2-methyl-4-[5-(4-phenylbut-1-ynyl)thiophen-2-yl]butan-1-ol;oxalic acid (CID 20721223) is (2R)-1-amino-2-methyl-4-[5-(4-phenylbut-1-ynyl)thiophen-2-yl]butan-1-ol;oxalic acid.
What is the SMILES notation for (2R)-1-amino-2-methyl-4-[5-(4-phenylbut-1-ynyl)thiophen-2-yl]butan-1-ol;oxalic acid?
The canonical SMILES for (2R)-1-amino-2-methyl-4-[5-(4-phenylbut-1-ynyl)thiophen-2-yl]butan-1-ol;oxalic acid is C[C@H](CCc1ccc(C#CCCc2ccccc2)s1)C(N)O.O=C(O)C(=O)O.
What is the InChIKey of (2R)-1-amino-2-methyl-4-[5-(4-phenylbut-1-ynyl)thiophen-2-yl]butan-1-ol;oxalic acid?
The InChIKey is JTOHLDGLKDDWKO-FMBFNYOVSA-N. The full InChI is InChI=1S/C19H23NOS.C2H2O4/c1-15(19(20)21)11-12-18-14-13-17(22-18)10-6-5-9-16-7-3-2-4-8-16;3-1(4)2(5)6/h2-4,7-8,13-15,19,21H,5,9,11-12,20H2,1H3;(H,3,4)(H,5,6)/t15-,19?;/m1./s1.
What are the key properties of (2R)-1-amino-2-methyl-4-[5-(4-phenylbut-1-ynyl)thiophen-2-yl]butan-1-ol;oxalic acid?
(2R)-1-amino-2-methyl-4-[5-(4-phenylbut-1-ynyl)thiophen-2-yl]butan-1-ol;oxalic acid has a molecular weight of 403.50 g/mol, XLogP of 2.73, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-amino-2-methyl-4-[5-(4-phenylbut-1-ynyl)thiophen-2-yl]butan-1-ol;oxalic acid is sourced from PubChem (CID 20721223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).