[(2S)-4-hydroxy-1-[[1-(3-methylphenyl)indazol-6-yl]amino]-1-oxobutan-2-yl] carbamate

C19H20N4O4 — CID 175194363

IUPAC[(2S)-4-hydroxy-1-[[1-(3-methylphenyl)indazol-6-yl]amino]-1-oxobutan-2-yl] carbamate
SMILESCc1cccc(-n2ncc3ccc(NC(=O)[C@H](CCO)OC(N)=O)cc32)c1
InChIInChI=1S/C19H20N4O4/c1-12-3-2-4-15(9-12)23-16-10-14(6-5-13(16)11-21-23)22-18(25)17(7-8-24)27-19(20)26/h2-6,9-11,17,24H,7-8H2,1H3,(H2,20,26)(H,22,25)/t17-/m0/s1
InChIKeyJMLMGIUKERLATF-KRWDZBQOSA-N
MW368.39 g/mol
LogP2.12
Rot. Bonds6

About [(2S)-4-hydroxy-1-[[1-(3-methylphenyl)indazol-6-yl]amino]-1-oxobutan-2-yl] carbamate

[(2S)-4-hydroxy-1-[[1-(3-methylphenyl)indazol-6-yl]amino]-1-oxobutan-2-yl] carbamate (PubChem CID 175194363) has the molecular formula C19H20N4O4 and a molecular weight of 368.39 g/mol. Its IUPAC name is [(2S)-4-hydroxy-1-[[1-(3-methylphenyl)indazol-6-yl]amino]-1-oxobutan-2-yl] carbamate.

Molecular Properties

Compound Name[(2S)-4-hydroxy-1-[[1-(3-methylphenyl)indazol-6-yl]amino]-1-oxobutan-2-yl] carbamate
PubChem CID175194363
Molecular FormulaC19H20N4O4
Molecular Weight368.39 g/mol
Exact Mass368.15
IUPAC Name[(2S)-4-hydroxy-1-[[1-(3-methylphenyl)indazol-6-yl]amino]-1-oxobutan-2-yl] carbamate
SMILESCc1cccc(-n2ncc3ccc(NC(=O)[C@H](CCO)OC(N)=O)cc32)c1
InChIInChI=1S/C19H20N4O4/c1-12-3-2-4-15(9-12)23-16-10-14(6-5-13(16)11-21-23)22-18(25)17(7-8-24)27-19(20)26/h2-6,9-11,17,24H,7-8H2,1H3,(H2,20,26)(H,22,25)/t17-/m0/s1
InChIKeyJMLMGIUKERLATF-KRWDZBQOSA-N
XLogP2.12
TPSA119.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2,4-diamino-N-[1-(3-methylphenyl)indazol-6-yl]butanamide;dihydrochloride
CID 155214434
(2S)-2,3-diamino-N-[1-(3-methylphenyl)indazol-6-yl]propanamide;dihydrochloride
CID 164800166
(2S,3S)-2-amino-3-hydroxy-N-[1-(3-methylphenyl)indazol-6-yl]butanamide;sulfane;hydrochloride
CID 164969015
(3S)-3-amino-4-hydroxy-N-[1-(3-methylphenyl)indazol-6-yl]butanamide;sulfane;hydrochloride
CID 165104205
tert-butyl N-[1-[[1-(3-methylphenyl)indazol-6-yl]amino]-1,3-dioxobutan-2-yl]carbamate
CID 164980151
tert-butyl N-[(2S,3S)-3-hydroxy-1-[[1-(3-methylphenyl)indazol-6-yl]amino]-1-oxobutan-2-yl]carbamate
CID 155713777
[(2S)-2-amino-3-[[1-(3-methylphenyl)indazol-6-yl]amino]-3-oxopropyl] 3-(4-ethylpiperazin-1-yl)propanoate;methane;sulfane
CID 164994124
(2S)-N-[4-fluoro-1-(3-methylphenyl)indazol-6-yl]-3-hydroxy-2-methylpropanamide
CID 165070582
[(2S)-2-(ethoxycarbonylamino)-3-[[1-(3-methylphenyl)indazol-6-yl]amino]-3-oxopropyl] (E)-2-[(Z)-2-cyclobutylethenyl]but-2-enoate
CID 167122488
2-amino-N-[5-fluoro-1-(3-methylphenyl)indazol-6-yl]-3-hydroxypropanamide;hydrochloride
CID 175207719
6-bromo-1-(3-methylphenyl)indazole
CID 142432399
[1-[[4-fluoro-1-(3-methylphenyl)indazol-6-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamic acid
CID 155214408

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-hydroxy-1-[[1-(3-methylphenyl)indazol-6-yl]amino]-1-oxobutan-2-yl] carbamate?
The IUPAC name of [(2S)-4-hydroxy-1-[[1-(3-methylphenyl)indazol-6-yl]amino]-1-oxobutan-2-yl] carbamate (CID 175194363) is [(2S)-4-hydroxy-1-[[1-(3-methylphenyl)indazol-6-yl]amino]-1-oxobutan-2-yl] carbamate.
What is the SMILES notation for [(2S)-4-hydroxy-1-[[1-(3-methylphenyl)indazol-6-yl]amino]-1-oxobutan-2-yl] carbamate?
The canonical SMILES for [(2S)-4-hydroxy-1-[[1-(3-methylphenyl)indazol-6-yl]amino]-1-oxobutan-2-yl] carbamate is Cc1cccc(-n2ncc3ccc(NC(=O)[C@H](CCO)OC(N)=O)cc32)c1.
What is the InChIKey of [(2S)-4-hydroxy-1-[[1-(3-methylphenyl)indazol-6-yl]amino]-1-oxobutan-2-yl] carbamate?
The InChIKey is JMLMGIUKERLATF-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H20N4O4/c1-12-3-2-4-15(9-12)23-16-10-14(6-5-13(16)11-21-23)22-18(25)17(7-8-24)27-19(20)26/h2-6,9-11,17,24H,7-8H2,1H3,(H2,20,26)(H,22,25)/t17-/m0/s1.
What are the key properties of [(2S)-4-hydroxy-1-[[1-(3-methylphenyl)indazol-6-yl]amino]-1-oxobutan-2-yl] carbamate?
[(2S)-4-hydroxy-1-[[1-(3-methylphenyl)indazol-6-yl]amino]-1-oxobutan-2-yl] carbamate has a molecular weight of 368.39 g/mol, XLogP of 2.12, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-hydroxy-1-[[1-(3-methylphenyl)indazol-6-yl]amino]-1-oxobutan-2-yl] carbamate is sourced from PubChem (CID 175194363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).