2-[(2R)-1-amino-4-[5-(1-hydroxy-5-phenylpentyl)thiophen-2-yl]-2-methylbutoxy]-2-oxoacetic acid

C22H29NO5S — CID 90815646

IUPAC2-[(2R)-1-amino-4-[5-(1-hydroxy-5-phenylpentyl)thiophen-2-yl]-2-methylbutoxy]-2-oxoacetic acid
SMILESC[C@H](CCc1ccc(C(O)CCCCc2ccccc2)s1)C(N)OC(=O)C(=O)O
InChIInChI=1S/C22H29NO5S/c1-15(20(23)28-22(27)21(25)26)11-12-17-13-14-19(29-17)18(24)10-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,13-15,18,20,24H,5-6,9-12,23H2,1H3,(H,25,26)/t15-,18?,20?/m1/s1
InChIKeyZEXOXZORNUPZQR-MYWSLZCHSA-N
MW419.54 g/mol
LogP3.68
Rot. Bonds11

About 2-[(2R)-1-amino-4-[5-(1-hydroxy-5-phenylpentyl)thiophen-2-yl]-2-methylbutoxy]-2-oxoacetic acid

2-[(2R)-1-amino-4-[5-(1-hydroxy-5-phenylpentyl)thiophen-2-yl]-2-methylbutoxy]-2-oxoacetic acid (PubChem CID 90815646) has the molecular formula C22H29NO5S and a molecular weight of 419.54 g/mol. Its IUPAC name is 2-[(2R)-1-amino-4-[5-(1-hydroxy-5-phenylpentyl)thiophen-2-yl]-2-methylbutoxy]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[(2R)-1-amino-4-[5-(1-hydroxy-5-phenylpentyl)thiophen-2-yl]-2-methylbutoxy]-2-oxoacetic acid
PubChem CID90815646
Molecular FormulaC22H29NO5S
Molecular Weight419.54 g/mol
Exact Mass419.18
IUPAC Name2-[(2R)-1-amino-4-[5-(1-hydroxy-5-phenylpentyl)thiophen-2-yl]-2-methylbutoxy]-2-oxoacetic acid
SMILESC[C@H](CCc1ccc(C(O)CCCCc2ccccc2)s1)C(N)OC(=O)C(=O)O
InChIInChI=1S/C22H29NO5S/c1-15(20(23)28-22(27)21(25)26)11-12-17-13-14-19(29-17)18(24)10-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,13-15,18,20,24H,5-6,9-12,23H2,1H3,(H,25,26)/t15-,18?,20?/m1/s1
InChIKeyZEXOXZORNUPZQR-MYWSLZCHSA-N
XLogP3.68
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.54
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(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
(2R)-1-amino-2-methyl-4-[5-(4-phenylbut-1-ynyl)thiophen-2-yl]butan-1-ol;oxalic acid
CID 20721223
6-phenylhexan-2-yl hydrogen carbonate
CID 67179658
methyl 2-amino-6-phenylhexanoate
CID 76830671
1-(5-chlorothiophen-2-yl)-4-phenylbutan-1-ol
CID 65149922
(2S,3R)-3-hydroxy-2-methyl-7-phenylheptanoic acid
CID 57188911
4-phenylbutyl 2-heptylundecanoate
CID 129279311
2-amino-7-phenylheptanoic acid
CID 85132413
diethyl 2-(4-phenylbutyl)propanedioate
CID 10661321
2-methyl-7-phenylheptan-3-ol
CID 10976646
(4S)-4-amino-3,3-dimethyl-5-oxo-5-[5-(3-phenylpropyl)thiophen-2-yl]pentanoic acid
CID 67925611

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-amino-4-[5-(1-hydroxy-5-phenylpentyl)thiophen-2-yl]-2-methylbutoxy]-2-oxoacetic acid?
The IUPAC name of 2-[(2R)-1-amino-4-[5-(1-hydroxy-5-phenylpentyl)thiophen-2-yl]-2-methylbutoxy]-2-oxoacetic acid (CID 90815646) is 2-[(2R)-1-amino-4-[5-(1-hydroxy-5-phenylpentyl)thiophen-2-yl]-2-methylbutoxy]-2-oxoacetic acid.
What is the SMILES notation for 2-[(2R)-1-amino-4-[5-(1-hydroxy-5-phenylpentyl)thiophen-2-yl]-2-methylbutoxy]-2-oxoacetic acid?
The canonical SMILES for 2-[(2R)-1-amino-4-[5-(1-hydroxy-5-phenylpentyl)thiophen-2-yl]-2-methylbutoxy]-2-oxoacetic acid is C[C@H](CCc1ccc(C(O)CCCCc2ccccc2)s1)C(N)OC(=O)C(=O)O.
What is the InChIKey of 2-[(2R)-1-amino-4-[5-(1-hydroxy-5-phenylpentyl)thiophen-2-yl]-2-methylbutoxy]-2-oxoacetic acid?
The InChIKey is ZEXOXZORNUPZQR-MYWSLZCHSA-N. The full InChI is InChI=1S/C22H29NO5S/c1-15(20(23)28-22(27)21(25)26)11-12-17-13-14-19(29-17)18(24)10-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,13-15,18,20,24H,5-6,9-12,23H2,1H3,(H,25,26)/t15-,18?,20?/m1/s1.
What are the key properties of 2-[(2R)-1-amino-4-[5-(1-hydroxy-5-phenylpentyl)thiophen-2-yl]-2-methylbutoxy]-2-oxoacetic acid?
2-[(2R)-1-amino-4-[5-(1-hydroxy-5-phenylpentyl)thiophen-2-yl]-2-methylbutoxy]-2-oxoacetic acid has a molecular weight of 419.54 g/mol, XLogP of 3.68, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-amino-4-[5-(1-hydroxy-5-phenylpentyl)thiophen-2-yl]-2-methylbutoxy]-2-oxoacetic acid is sourced from PubChem (CID 90815646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).