2-(methoxycarbonylamino)-2-methyl-4-[4-(5-phenylpent-1-ynyl)thiophen-2-yl]butanoic acid

C22H25NO4S — CID 22279859

IUPAC2-(methoxycarbonylamino)-2-methyl-4-[4-(5-phenylpent-1-ynyl)thiophen-2-yl]butanoic acid
SMILESCOC(=O)NC(C)(CCc1cc(C#CCCCc2ccccc2)cs1)C(=O)O
InChIInChI=1S/C22H25NO4S/c1-22(20(24)25,23-21(26)27-2)14-13-19-15-18(16-28-19)12-8-4-7-11-17-9-5-3-6-10-17/h3,5-6,9-10,15-16H,4,7,11,13-14H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyMUUSHEVIXSILOR-UHFFFAOYSA-N
MW399.51 g/mol
LogP4.25
Rot. Bonds8

About 2-(methoxycarbonylamino)-2-methyl-4-[4-(5-phenylpent-1-ynyl)thiophen-2-yl]butanoic acid

2-(methoxycarbonylamino)-2-methyl-4-[4-(5-phenylpent-1-ynyl)thiophen-2-yl]butanoic acid (PubChem CID 22279859) has the molecular formula C22H25NO4S and a molecular weight of 399.51 g/mol. Its IUPAC name is 2-(methoxycarbonylamino)-2-methyl-4-[4-(5-phenylpent-1-ynyl)thiophen-2-yl]butanoic acid.

Molecular Properties

Compound Name2-(methoxycarbonylamino)-2-methyl-4-[4-(5-phenylpent-1-ynyl)thiophen-2-yl]butanoic acid
PubChem CID22279859
Molecular FormulaC22H25NO4S
Molecular Weight399.51 g/mol
Exact Mass399.15
IUPAC Name2-(methoxycarbonylamino)-2-methyl-4-[4-(5-phenylpent-1-ynyl)thiophen-2-yl]butanoic acid
SMILESCOC(=O)NC(C)(CCc1cc(C#CCCCc2ccccc2)cs1)C(=O)O
InChIInChI=1S/C22H25NO4S/c1-22(20(24)25,23-21(26)27-2)14-13-19-15-18(16-28-19)12-8-4-7-11-17-9-5-3-6-10-17/h3,5-6,9-10,15-16H,4,7,11,13-14H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyMUUSHEVIXSILOR-UHFFFAOYSA-N
XLogP4.25
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(5-phenylpent-1-ynyl)thiophene-2-carbaldehyde
CID 22279937
2-amino-2-methyl-4-phenylbutan-1-ol;ethyl 2-(methoxycarbonylamino)-2-methyl-4-phenylbutanoate
CID 70148190
3-(5-phenylpent-1-ynyl)thiophene
CID 152636776
[(2R)-2-acetamido-2-methyl-4-[1-methyl-5-(5-phenylpent-1-ynyl)pyrrol-2-yl]butyl] acetate
CID 66672612
2-(2-hydroxyethylamino)-2-methyl-4-phenylbutanoic acid
CID 114990394
(2S)-2-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 51683257
dimethyl 2-(6-phenylhex-2-ynyl)propanedioate
CID 162402811
tert-butyl N-[3-[3-(3-phenylprop-1-ynyl)phenyl]propyl]carbamate
CID 66628868
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylhept-6-ynoate
CID 11244437
tert-butyl N-(7-phenylhept-6-ynyl)carbamate
CID 12035507
methyl 6-(hydroxymethyl)-4-[2-[4-(10-phenyldec-1-ynyl)phenyl]ethynyl]pyridine-2-carboxylate
CID 167428424
2-methyl-2-(3-phenylprop-2-ynylamino)pentanoic acid
CID 62338853

Frequently Asked Questions

What is the IUPAC name of 2-(methoxycarbonylamino)-2-methyl-4-[4-(5-phenylpent-1-ynyl)thiophen-2-yl]butanoic acid?
The IUPAC name of 2-(methoxycarbonylamino)-2-methyl-4-[4-(5-phenylpent-1-ynyl)thiophen-2-yl]butanoic acid (CID 22279859) is 2-(methoxycarbonylamino)-2-methyl-4-[4-(5-phenylpent-1-ynyl)thiophen-2-yl]butanoic acid.
What is the SMILES notation for 2-(methoxycarbonylamino)-2-methyl-4-[4-(5-phenylpent-1-ynyl)thiophen-2-yl]butanoic acid?
The canonical SMILES for 2-(methoxycarbonylamino)-2-methyl-4-[4-(5-phenylpent-1-ynyl)thiophen-2-yl]butanoic acid is COC(=O)NC(C)(CCc1cc(C#CCCCc2ccccc2)cs1)C(=O)O.
What is the InChIKey of 2-(methoxycarbonylamino)-2-methyl-4-[4-(5-phenylpent-1-ynyl)thiophen-2-yl]butanoic acid?
The InChIKey is MUUSHEVIXSILOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4S/c1-22(20(24)25,23-21(26)27-2)14-13-19-15-18(16-28-19)12-8-4-7-11-17-9-5-3-6-10-17/h3,5-6,9-10,15-16H,4,7,11,13-14H2,1-2H3,(H,23,26)(H,24,25).
What are the key properties of 2-(methoxycarbonylamino)-2-methyl-4-[4-(5-phenylpent-1-ynyl)thiophen-2-yl]butanoic acid?
2-(methoxycarbonylamino)-2-methyl-4-[4-(5-phenylpent-1-ynyl)thiophen-2-yl]butanoic acid has a molecular weight of 399.51 g/mol, XLogP of 4.25, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methoxycarbonylamino)-2-methyl-4-[4-(5-phenylpent-1-ynyl)thiophen-2-yl]butanoic acid is sourced from PubChem (CID 22279859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).