tert-butyl-[2-[hydroxy-[4-(2-methylpyrazol-3-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamic acid

C23H28N4O4S — CID 86633559

IUPACtert-butyl-[2-[hydroxy-[4-(2-methylpyrazol-3-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamic acid
SMILESCn1nccc1-c1csc(C(=O)N(O)C(Cc2ccccc2)CN(C(=O)O)C(C)(C)C)c1
InChIInChI=1S/C23H28N4O4S/c1-23(2,3)26(22(29)30)14-18(12-16-8-6-5-7-9-16)27(31)21(28)20-13-17(15-32-20)19-10-11-24-25(19)4/h5-11,13,15,18,31H,12,14H2,1-4H3,(H,29,30)
InChIKeyMWEAOZFVBYVNCF-UHFFFAOYSA-N
MW456.57 g/mol
LogP4.37
Rot. Bonds7

About tert-butyl-[2-[hydroxy-[4-(2-methylpyrazol-3-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamic acid

tert-butyl-[2-[hydroxy-[4-(2-methylpyrazol-3-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamic acid (PubChem CID 86633559) has the molecular formula C23H28N4O4S and a molecular weight of 456.57 g/mol. Its IUPAC name is tert-butyl-[2-[hydroxy-[4-(2-methylpyrazol-3-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[2-[hydroxy-[4-(2-methylpyrazol-3-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamic acid
PubChem CID86633559
Molecular FormulaC23H28N4O4S
Molecular Weight456.57 g/mol
Exact Mass456.18
IUPAC Nametert-butyl-[2-[hydroxy-[4-(2-methylpyrazol-3-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamic acid
SMILESCn1nccc1-c1csc(C(=O)N(O)C(Cc2ccccc2)CN(C(=O)O)C(C)(C)C)c1
InChIInChI=1S/C23H28N4O4S/c1-23(2,3)26(22(29)30)14-18(12-16-8-6-5-7-9-16)27(31)21(28)20-13-17(15-32-20)19-10-11-24-25(19)4/h5-11,13,15,18,31H,12,14H2,1-4H3,(H,29,30)
InChIKeyMWEAOZFVBYVNCF-UHFFFAOYSA-N
XLogP4.37
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[hydroxy-[4-(2-methylpyrazol-3-yl)thiophene-2-carbonyl]amino]-4,4-dimethyl-1-phenylpentan-3-yl]carbamic acid
CID 87687279
N-(1-amino-4-phenylbutan-2-yl)-N-hydroxy-4-(2-methylpyrazol-3-yl)thiophene-2-carboxamide
CID 143734343
[2-[(4-bromothiophene-2-carbonyl)-(4-bromothiophene-2-carbonyl)oxyamino]-3-phenylpropyl]-tert-butylcarbamic acid
CID 86633557
tert-butyl-[(2R)-3-(3,4-difluorophenyl)-2-[[4-(3-methyltriazol-4-yl)thiophene-2-carbonyl]amino]propyl]carbamic acid
CID 67066152
N-tert-butyl-N-[2-[[4-(2-methylpyrazol-3-yl)-3-(trifluoromethyl)benzoyl]amino]-3-phenylpropyl]carbamate
CID 86642132
tert-butyl N-[2-[[5-(2-methylpyrazol-3-yl)thiophene-3-carbonyl]amino]-3-phenylpropyl]carbamate
CID 58172923
tert-butyl-[(2S)-2-[[5-(3-methyltriazol-4-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamic acid
CID 67066181
tert-butyl-[2-[(4,5-dibromothiophene-2-carbonyl)amino]-3-phenylpropyl]carbamic acid
CID 67066198
tert-butyl-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamic acid
CID 68898508
N-[4-(2-methylpyrazol-3-yl)thiophen-2-yl]-1-[2-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 151155997
N-(4,4-dimethyl-1-phenylpentan-2-yl)-2-(furan-3-yl)-5-(2-methylpyrazol-3-yl)thiophene-3-carboxamide
CID 118074782
4-bromo-5-(2-methylpyrazol-3-yl)-N-(1-phenylpentan-2-yl)thiophene-2-carboxamide
CID 58201475

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-[hydroxy-[4-(2-methylpyrazol-3-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamic acid?
The IUPAC name of tert-butyl-[2-[hydroxy-[4-(2-methylpyrazol-3-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamic acid (CID 86633559) is tert-butyl-[2-[hydroxy-[4-(2-methylpyrazol-3-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamic acid.
What is the SMILES notation for tert-butyl-[2-[hydroxy-[4-(2-methylpyrazol-3-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamic acid?
The canonical SMILES for tert-butyl-[2-[hydroxy-[4-(2-methylpyrazol-3-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamic acid is Cn1nccc1-c1csc(C(=O)N(O)C(Cc2ccccc2)CN(C(=O)O)C(C)(C)C)c1.
What is the InChIKey of tert-butyl-[2-[hydroxy-[4-(2-methylpyrazol-3-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamic acid?
The InChIKey is MWEAOZFVBYVNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4S/c1-23(2,3)26(22(29)30)14-18(12-16-8-6-5-7-9-16)27(31)21(28)20-13-17(15-32-20)19-10-11-24-25(19)4/h5-11,13,15,18,31H,12,14H2,1-4H3,(H,29,30).
What are the key properties of tert-butyl-[2-[hydroxy-[4-(2-methylpyrazol-3-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamic acid?
tert-butyl-[2-[hydroxy-[4-(2-methylpyrazol-3-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamic acid has a molecular weight of 456.57 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-[hydroxy-[4-(2-methylpyrazol-3-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamic acid is sourced from PubChem (CID 86633559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).