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

C22H31NO5S — CID 20721232

IUPAC(2R)-1-amino-2-methyl-4-[5-(5-phenylpentyl)thiophen-2-yl]butan-1-ol;oxalic acid
SMILESC[C@H](CCc1ccc(CCCCCc2ccccc2)s1)C(N)O.O=C(O)C(=O)O
InChIInChI=1S/C20H29NOS.C2H2O4/c1-16(20(21)22)12-13-19-15-14-18(23-19)11-7-3-6-10-17-8-4-2-5-9-17;3-1(4)2(5)6/h2,4-5,8-9,14-16,20,22H,3,6-7,10-13,21H2,1H3;(H,3,4)(H,5,6)/t16-,20?;/m1./s1
InChIKeyVTXNXLVTURDGFU-SSEZRWRESA-N
MW421.56 g/mol
LogP3.70
Rot. Bonds10

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

(2R)-1-amino-2-methyl-4-[5-(5-phenylpentyl)thiophen-2-yl]butan-1-ol;oxalic acid (PubChem CID 20721232) has the molecular formula C22H31NO5S and a molecular weight of 421.56 g/mol. Its IUPAC name is (2R)-1-amino-2-methyl-4-[5-(5-phenylpentyl)thiophen-2-yl]butan-1-ol;oxalic acid.

Molecular Properties

Compound Name(2R)-1-amino-2-methyl-4-[5-(5-phenylpentyl)thiophen-2-yl]butan-1-ol;oxalic acid
PubChem CID20721232
Molecular FormulaC22H31NO5S
Molecular Weight421.56 g/mol
Exact Mass421.19
IUPAC Name(2R)-1-amino-2-methyl-4-[5-(5-phenylpentyl)thiophen-2-yl]butan-1-ol;oxalic acid
SMILESC[C@H](CCc1ccc(CCCCCc2ccccc2)s1)C(N)O.O=C(O)C(=O)O
InChIInChI=1S/C20H29NOS.C2H2O4/c1-16(20(21)22)12-13-19-15-14-18(23-19)11-7-3-6-10-17-8-4-2-5-9-17;3-1(4)2(5)6/h2,4-5,8-9,14-16,20,22H,3,6-7,10-13,21H2,1H3;(H,3,4)(H,5,6)/t16-,20?;/m1./s1
InChIKeyVTXNXLVTURDGFU-SSEZRWRESA-N
XLogP3.70
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 53.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-amino-2-methyl-4-[5-(4-phenylbut-1-ynyl)thiophen-2-yl]butan-1-ol;oxalic acid
CID 20721223
(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
7-[5-(3-phenylpropyl)thiophen-2-yl]heptanamide
CID 15667483
sodium;hydride;5-[5-(6-phenylhexyl)thiophen-2-yl]pentanoic acid
CID 173398907
2,2-dimethyl-7-[5-(3-phenylpropyl)thiophen-2-yl]heptanoic acid
CID 15667459
2-amino-7-phenylheptanoic acid
CID 85132413
2-hydroxy-8-phenyloctanamide
CID 66822616
5-[5-(5-phenylpentanoyl)thiophen-2-yl]pentylphosphonic acid
CID 141073841
7-phenyl-2-propan-2-ylheptanoic acid
CID 15660880
(2S,3R)-3-hydroxy-2-methyl-7-phenylheptanoic acid
CID 57188911
3-methyl-6-phenylhexan-2-ol
CID 54498182

Frequently Asked Questions

What is the IUPAC name of (2R)-1-amino-2-methyl-4-[5-(5-phenylpentyl)thiophen-2-yl]butan-1-ol;oxalic acid?
The IUPAC name of (2R)-1-amino-2-methyl-4-[5-(5-phenylpentyl)thiophen-2-yl]butan-1-ol;oxalic acid (CID 20721232) is (2R)-1-amino-2-methyl-4-[5-(5-phenylpentyl)thiophen-2-yl]butan-1-ol;oxalic acid.
What is the SMILES notation for (2R)-1-amino-2-methyl-4-[5-(5-phenylpentyl)thiophen-2-yl]butan-1-ol;oxalic acid?
The canonical SMILES for (2R)-1-amino-2-methyl-4-[5-(5-phenylpentyl)thiophen-2-yl]butan-1-ol;oxalic acid is C[C@H](CCc1ccc(CCCCCc2ccccc2)s1)C(N)O.O=C(O)C(=O)O.
What is the InChIKey of (2R)-1-amino-2-methyl-4-[5-(5-phenylpentyl)thiophen-2-yl]butan-1-ol;oxalic acid?
The InChIKey is VTXNXLVTURDGFU-SSEZRWRESA-N. The full InChI is InChI=1S/C20H29NOS.C2H2O4/c1-16(20(21)22)12-13-19-15-14-18(23-19)11-7-3-6-10-17-8-4-2-5-9-17;3-1(4)2(5)6/h2,4-5,8-9,14-16,20,22H,3,6-7,10-13,21H2,1H3;(H,3,4)(H,5,6)/t16-,20?;/m1./s1.
What are the key properties of (2R)-1-amino-2-methyl-4-[5-(5-phenylpentyl)thiophen-2-yl]butan-1-ol;oxalic acid?
(2R)-1-amino-2-methyl-4-[5-(5-phenylpentyl)thiophen-2-yl]butan-1-ol;oxalic acid has a molecular weight of 421.56 g/mol, XLogP of 3.70, 10 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-(5-phenylpentyl)thiophen-2-yl]butan-1-ol;oxalic acid is sourced from PubChem (CID 20721232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).