4-[3-[[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]indazol-1-yl]butanoic acid

C18H24N4O4 — CID 165361556

IUPAC4-[3-[[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]indazol-1-yl]butanoic acid
SMILESCC(C)(C)[C@H](NC(=O)c1nn(CCCC(=O)O)c2ccccc12)C(N)=O
InChIInChI=1S/C18H24N4O4/c1-18(2,3)15(16(19)25)20-17(26)14-11-7-4-5-8-12(11)22(21-14)10-6-9-13(23)24/h4-5,7-8,15H,6,9-10H2,1-3H3,(H2,19,25)(H,20,26)(H,23,24)/t15-/m1/s1
InChIKeyIXWOIEDYLLODPX-OAHLLOKOSA-N
MW360.41 g/mol
LogP1.53
Rot. Bonds7

About 4-[3-[[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]indazol-1-yl]butanoic acid

4-[3-[[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]indazol-1-yl]butanoic acid (PubChem CID 165361556) has the molecular formula C18H24N4O4 and a molecular weight of 360.41 g/mol. Its IUPAC name is 4-[3-[[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]indazol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[3-[[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]indazol-1-yl]butanoic acid
PubChem CID165361556
Molecular FormulaC18H24N4O4
Molecular Weight360.41 g/mol
Exact Mass360.18
IUPAC Name4-[3-[[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]indazol-1-yl]butanoic acid
SMILESCC(C)(C)[C@H](NC(=O)c1nn(CCCC(=O)O)c2ccccc12)C(N)=O
InChIInChI=1S/C18H24N4O4/c1-18(2,3)15(16(19)25)20-17(26)14-11-7-4-5-8-12(11)22(21-14)10-6-9-13(23)24/h4-5,7-8,15H,6,9-10H2,1-3H3,(H2,19,25)(H,20,26)(H,23,24)/t15-/m1/s1
InChIKeyIXWOIEDYLLODPX-OAHLLOKOSA-N
XLogP1.53
TPSA127.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]indazol-1-yl]butanoic acid?
The IUPAC name of 4-[3-[[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]indazol-1-yl]butanoic acid (CID 165361556) is 4-[3-[[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]indazol-1-yl]butanoic acid.
What is the SMILES notation for 4-[3-[[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]indazol-1-yl]butanoic acid?
The canonical SMILES for 4-[3-[[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]indazol-1-yl]butanoic acid is CC(C)(C)[C@H](NC(=O)c1nn(CCCC(=O)O)c2ccccc12)C(N)=O.
What is the InChIKey of 4-[3-[[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]indazol-1-yl]butanoic acid?
The InChIKey is IXWOIEDYLLODPX-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H24N4O4/c1-18(2,3)15(16(19)25)20-17(26)14-11-7-4-5-8-12(11)22(21-14)10-6-9-13(23)24/h4-5,7-8,15H,6,9-10H2,1-3H3,(H2,19,25)(H,20,26)(H,23,24)/t15-/m1/s1.
What are the key properties of 4-[3-[[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]indazol-1-yl]butanoic acid?
4-[3-[[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]indazol-1-yl]butanoic acid has a molecular weight of 360.41 g/mol, XLogP of 1.53, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]indazol-1-yl]butanoic acid is sourced from PubChem (CID 165361556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).