(2S,3S)-2-amino-3-hydroxy-N-[1-(3-methylphenyl)indazol-6-yl]butanamide;sulfane;hydrochloride

C18H25ClN4O2S2 — CID 164969015

IUPAC(2S,3S)-2-amino-3-hydroxy-N-[1-(3-methylphenyl)indazol-6-yl]butanamide;sulfane;hydrochloride
SMILESCc1cccc(-n2ncc3ccc(NC(=O)[C@@H](N)[C@H](C)O)cc32)c1.Cl.S.S
InChIInChI=1S/C18H20N4O2.ClH.2H2S/c1-11-4-3-5-15(8-11)22-16-9-14(7-6-13(16)10-20-22)21-18(24)17(19)12(2)23;;;/h3-10,12,17,23H,19H2,1-2H3,(H,21,24);1H;2*1H2/t12-,17-;;;/m0.../s1
InChIKeyIDKXVNSTYYMULF-BQDCGXNJSA-N
MW429.01 g/mol
LogP2.63
Rot. Bonds4

About (2S,3S)-2-amino-3-hydroxy-N-[1-(3-methylphenyl)indazol-6-yl]butanamide;sulfane;hydrochloride

(2S,3S)-2-amino-3-hydroxy-N-[1-(3-methylphenyl)indazol-6-yl]butanamide;sulfane;hydrochloride (PubChem CID 164969015) has the molecular formula C18H25ClN4O2S2 and a molecular weight of 429.01 g/mol. Its IUPAC name is (2S,3S)-2-amino-3-hydroxy-N-[1-(3-methylphenyl)indazol-6-yl]butanamide;sulfane;hydrochloride.

Molecular Properties

Compound Name(2S,3S)-2-amino-3-hydroxy-N-[1-(3-methylphenyl)indazol-6-yl]butanamide;sulfane;hydrochloride
PubChem CID164969015
Molecular FormulaC18H25ClN4O2S2
Molecular Weight429.01 g/mol
Exact Mass428.11
IUPAC Name(2S,3S)-2-amino-3-hydroxy-N-[1-(3-methylphenyl)indazol-6-yl]butanamide;sulfane;hydrochloride
SMILESCc1cccc(-n2ncc3ccc(NC(=O)[C@@H](N)[C@H](C)O)cc32)c1.Cl.S.S
InChIInChI=1S/C18H20N4O2.ClH.2H2S/c1-11-4-3-5-15(8-11)22-16-9-14(7-6-13(16)10-20-22)21-18(24)17(19)12(2)23;;;/h3-10,12,17,23H,19H2,1-2H3,(H,21,24);1H;2*1H2/t12-,17-;;;/m0.../s1
InChIKeyIDKXVNSTYYMULF-BQDCGXNJSA-N
XLogP2.63
TPSA93.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.01
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2,3-diamino-N-[1-(3-methylphenyl)indazol-6-yl]propanamide;dihydrochloride
CID 164800166
2,4-diamino-N-[1-(3-methylphenyl)indazol-6-yl]butanamide;dihydrochloride
CID 155214434
(3S)-3-amino-4-hydroxy-N-[1-(3-methylphenyl)indazol-6-yl]butanamide;sulfane;hydrochloride
CID 165104205
tert-butyl N-[(2S,3S)-3-hydroxy-1-[[1-(3-methylphenyl)indazol-6-yl]amino]-1-oxobutan-2-yl]carbamate
CID 155713777
[(2S)-4-hydroxy-1-[[1-(3-methylphenyl)indazol-6-yl]amino]-1-oxobutan-2-yl] carbamate
CID 175194363
tert-butyl N-[1-[[1-(3-methylphenyl)indazol-6-yl]amino]-1,3-dioxobutan-2-yl]carbamate
CID 164980151
[(2S)-2-amino-3-[[1-(3-methylphenyl)indazol-6-yl]amino]-3-oxopropyl] 3-(4-ethylpiperazin-1-yl)propanoate;methane;sulfane
CID 164994124
2-amino-N-[5-fluoro-1-(3-methylphenyl)indazol-6-yl]-3-hydroxypropanamide;hydrochloride
CID 175207719
(2S)-N-[4-fluoro-1-(3-methylphenyl)indazol-6-yl]-3-hydroxy-2-methylpropanamide
CID 165070582
6-bromo-1-(3-methylphenyl)indazole
CID 142432399
[(2S)-2-(ethoxycarbonylamino)-3-[[1-(3-methylphenyl)indazol-6-yl]amino]-3-oxopropyl] (E)-2-[(Z)-2-cyclobutylethenyl]but-2-enoate
CID 167122488
5-methyl-1-(3-methylphenyl)-N-pyridin-4-ylpyrazole-4-carboxamide
CID 25343532

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-3-hydroxy-N-[1-(3-methylphenyl)indazol-6-yl]butanamide;sulfane;hydrochloride?
The IUPAC name of (2S,3S)-2-amino-3-hydroxy-N-[1-(3-methylphenyl)indazol-6-yl]butanamide;sulfane;hydrochloride (CID 164969015) is (2S,3S)-2-amino-3-hydroxy-N-[1-(3-methylphenyl)indazol-6-yl]butanamide;sulfane;hydrochloride.
What is the SMILES notation for (2S,3S)-2-amino-3-hydroxy-N-[1-(3-methylphenyl)indazol-6-yl]butanamide;sulfane;hydrochloride?
The canonical SMILES for (2S,3S)-2-amino-3-hydroxy-N-[1-(3-methylphenyl)indazol-6-yl]butanamide;sulfane;hydrochloride is Cc1cccc(-n2ncc3ccc(NC(=O)[C@@H](N)[C@H](C)O)cc32)c1.Cl.S.S.
What is the InChIKey of (2S,3S)-2-amino-3-hydroxy-N-[1-(3-methylphenyl)indazol-6-yl]butanamide;sulfane;hydrochloride?
The InChIKey is IDKXVNSTYYMULF-BQDCGXNJSA-N. The full InChI is InChI=1S/C18H20N4O2.ClH.2H2S/c1-11-4-3-5-15(8-11)22-16-9-14(7-6-13(16)10-20-22)21-18(24)17(19)12(2)23;;;/h3-10,12,17,23H,19H2,1-2H3,(H,21,24);1H;2*1H2/t12-,17-;;;/m0.../s1.
What are the key properties of (2S,3S)-2-amino-3-hydroxy-N-[1-(3-methylphenyl)indazol-6-yl]butanamide;sulfane;hydrochloride?
(2S,3S)-2-amino-3-hydroxy-N-[1-(3-methylphenyl)indazol-6-yl]butanamide;sulfane;hydrochloride has a molecular weight of 429.01 g/mol, XLogP of 2.63, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-3-hydroxy-N-[1-(3-methylphenyl)indazol-6-yl]butanamide;sulfane;hydrochloride is sourced from PubChem (CID 164969015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).