1H-indazol-6-yl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate

C20H21N3O4 — CID 54542998

IUPAC1H-indazol-6-yl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2cn[nH]c2c1
InChIInChI=1S/C20H21N3O4/c1-13(2)18(22-20(25)26-12-14-6-4-3-5-7-14)19(24)27-16-9-8-15-11-21-23-17(15)10-16/h3-11,13,18H,12H2,1-2H3,(H,21,23)(H,22,25)/t18-/m0/s1
InChIKeyZEOJCNKUTZHKTR-SFHVURJKSA-N
MW367.41 g/mol
LogP3.42
Rot. Bonds6

About 1H-indazol-6-yl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate

1H-indazol-6-yl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 54542998) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is 1H-indazol-6-yl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Name1H-indazol-6-yl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
PubChem CID54542998
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Name1H-indazol-6-yl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2cn[nH]c2c1
InChIInChI=1S/C20H21N3O4/c1-13(2)18(22-20(25)26-12-14-6-4-3-5-7-14)19(24)27-16-9-8-15-11-21-23-17(15)10-16/h3-11,13,18H,12H2,1-2H3,(H,21,23)(H,22,25)/t18-/m0/s1
InChIKeyZEOJCNKUTZHKTR-SFHVURJKSA-N
XLogP3.42
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-carboxyoxyphenyl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 139931558
(8-methyl-9H-carbazol-2-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 122675562
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
(3,4-dimethyl-2-oxochromen-7-yl) 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 3481991
(4-fluorophenyl) (2R,3S)-3-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 101057375
pyridin-4-ylmethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 90470317
[4-[2-(iodomethoxy)-2-oxoethyl]phenyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 22035926
(2,3,4,5,6-pentachlorophenyl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 22790965
[4-[(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propyl]phenyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 66747953
tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 15600481
benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 70701209
benzyl N-[(2S)-3-methyl-1-[8-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]octylamino]-1-oxobutan-2-yl]carbamate
CID 71491089

Frequently Asked Questions

What is the IUPAC name of 1H-indazol-6-yl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of 1H-indazol-6-yl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate (CID 54542998) is 1H-indazol-6-yl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for 1H-indazol-6-yl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for 1H-indazol-6-yl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2cn[nH]c2c1.
What is the InChIKey of 1H-indazol-6-yl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is ZEOJCNKUTZHKTR-SFHVURJKSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-13(2)18(22-20(25)26-12-14-6-4-3-5-7-14)19(24)27-16-9-8-15-11-21-23-17(15)10-16/h3-11,13,18H,12H2,1-2H3,(H,21,23)(H,22,25)/t18-/m0/s1.
What are the key properties of 1H-indazol-6-yl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
1H-indazol-6-yl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 367.41 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indazol-6-yl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 54542998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).