(2S)-2-[[1-(4-fluorobutyl)indazole-3-carbonyl]amino]-4-hydroxy-3,3-dimethylbutanoic acid

C18H24FN3O4 — CID 166451397

IUPAC(2S)-2-[[1-(4-fluorobutyl)indazole-3-carbonyl]amino]-4-hydroxy-3,3-dimethylbutanoic acid
SMILESCC(C)(CO)[C@H](NC(=O)c1nn(CCCCF)c2ccccc12)C(=O)O
InChIInChI=1S/C18H24FN3O4/c1-18(2,11-23)15(17(25)26)20-16(24)14-12-7-3-4-8-13(12)22(21-14)10-6-5-9-19/h3-4,7-8,15,23H,5-6,9-11H2,1-2H3,(H,20,24)(H,25,26)/t15-/m1/s1
InChIKeyHAWKVYRHVGKLEC-OAHLLOKOSA-N
MW365.41 g/mol
LogP1.99
Rot. Bonds9

About (2S)-2-[[1-(4-fluorobutyl)indazole-3-carbonyl]amino]-4-hydroxy-3,3-dimethylbutanoic acid

(2S)-2-[[1-(4-fluorobutyl)indazole-3-carbonyl]amino]-4-hydroxy-3,3-dimethylbutanoic acid (PubChem CID 166451397) has the molecular formula C18H24FN3O4 and a molecular weight of 365.41 g/mol. Its IUPAC name is (2S)-2-[[1-(4-fluorobutyl)indazole-3-carbonyl]amino]-4-hydroxy-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-(4-fluorobutyl)indazole-3-carbonyl]amino]-4-hydroxy-3,3-dimethylbutanoic acid
PubChem CID166451397
Molecular FormulaC18H24FN3O4
Molecular Weight365.41 g/mol
Exact Mass365.18
IUPAC Name(2S)-2-[[1-(4-fluorobutyl)indazole-3-carbonyl]amino]-4-hydroxy-3,3-dimethylbutanoic acid
SMILESCC(C)(CO)[C@H](NC(=O)c1nn(CCCCF)c2ccccc12)C(=O)O
InChIInChI=1S/C18H24FN3O4/c1-18(2,11-23)15(17(25)26)20-16(24)14-12-7-3-4-8-13(12)22(21-14)10-6-5-9-19/h3-4,7-8,15,23H,5-6,9-11H2,1-2H3,(H,20,24)(H,25,26)/t15-/m1/s1
InChIKeyHAWKVYRHVGKLEC-OAHLLOKOSA-N
XLogP1.99
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-deuterio-2-[[1-(5-fluoropentyl)indazole-3-carbonyl]amino]-3,3-dimethylbutanoic acid
CID 162432617
1-(3-aminopropyl)-N-[(2S)-1-(1,3-dihydroxypropan-2-ylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
CID 70969944
N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-1-(5-hydroxypentyl)indazole-3-carboxamide
CID 132988664
4-[3-[[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]indazol-1-yl]butanoic acid
CID 165361556
1-(5-fluoropentyl)indazole-3-carboxylic acid
CID 102334108
N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-1-(3-trimethylsilylpropyl)indazole-3-carboxamide
CID 172871875
1-(3-aminopropyl)-N-[1-(cyclobutylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
CID 70969536
N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-1-pent-4-ynylindazole-3-carboxamide
CID 169175694
3-[[(2S)-2-[[1-(4-cyanobutyl)indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]propanoic acid
CID 68893087
N-[2-(3-carbamoylphenyl)propan-2-yl]-1-(5-fluoropentyl)indazole-3-carboxamide
CID 156818007
1-(5-amino-5-oxopentyl)-N-[1-(cyclopropylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
CID 70969741
1-(4-aminobutyl)-N-[1-[2-(cyclopropanecarbonylamino)ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
CID 70969581

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-(4-fluorobutyl)indazole-3-carbonyl]amino]-4-hydroxy-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-[[1-(4-fluorobutyl)indazole-3-carbonyl]amino]-4-hydroxy-3,3-dimethylbutanoic acid (CID 166451397) is (2S)-2-[[1-(4-fluorobutyl)indazole-3-carbonyl]amino]-4-hydroxy-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-[[1-(4-fluorobutyl)indazole-3-carbonyl]amino]-4-hydroxy-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-[[1-(4-fluorobutyl)indazole-3-carbonyl]amino]-4-hydroxy-3,3-dimethylbutanoic acid is CC(C)(CO)[C@H](NC(=O)c1nn(CCCCF)c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-2-[[1-(4-fluorobutyl)indazole-3-carbonyl]amino]-4-hydroxy-3,3-dimethylbutanoic acid?
The InChIKey is HAWKVYRHVGKLEC-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H24FN3O4/c1-18(2,11-23)15(17(25)26)20-16(24)14-12-7-3-4-8-13(12)22(21-14)10-6-5-9-19/h3-4,7-8,15,23H,5-6,9-11H2,1-2H3,(H,20,24)(H,25,26)/t15-/m1/s1.
What are the key properties of (2S)-2-[[1-(4-fluorobutyl)indazole-3-carbonyl]amino]-4-hydroxy-3,3-dimethylbutanoic acid?
(2S)-2-[[1-(4-fluorobutyl)indazole-3-carbonyl]amino]-4-hydroxy-3,3-dimethylbutanoic acid has a molecular weight of 365.41 g/mol, XLogP of 1.99, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-(4-fluorobutyl)indazole-3-carbonyl]amino]-4-hydroxy-3,3-dimethylbutanoic acid is sourced from PubChem (CID 166451397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).