(2S)-2-amino-3-(1H-indol-3-yl)-N-(3-methyl-4-phenyl-1,2-oxazol-5-yl)propanamide;hydrochloride

C21H21ClN4O2 — CID 154914165

IUPAC(2S)-2-amino-3-(1H-indol-3-yl)-N-(3-methyl-4-phenyl-1,2-oxazol-5-yl)propanamide;hydrochloride
SMILESCc1noc(NC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)c1-c1ccccc1.Cl
InChIInChI=1S/C21H20N4O2.ClH/c1-13-19(14-7-3-2-4-8-14)21(27-25-13)24-20(26)17(22)11-15-12-23-18-10-6-5-9-16(15)18;/h2-10,12,17,23H,11,22H2,1H3,(H,24,26);1H/t17-;/m0./s1
InChIKeyVZTWFQLZSPUMHK-LMOVPXPDSA-N
MW396.88 g/mol
LogP4.06
Rot. Bonds5

About (2S)-2-amino-3-(1H-indol-3-yl)-N-(3-methyl-4-phenyl-1,2-oxazol-5-yl)propanamide;hydrochloride

(2S)-2-amino-3-(1H-indol-3-yl)-N-(3-methyl-4-phenyl-1,2-oxazol-5-yl)propanamide;hydrochloride (PubChem CID 154914165) has the molecular formula C21H21ClN4O2 and a molecular weight of 396.88 g/mol. Its IUPAC name is (2S)-2-amino-3-(1H-indol-3-yl)-N-(3-methyl-4-phenyl-1,2-oxazol-5-yl)propanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-(1H-indol-3-yl)-N-(3-methyl-4-phenyl-1,2-oxazol-5-yl)propanamide;hydrochloride
PubChem CID154914165
Molecular FormulaC21H21ClN4O2
Molecular Weight396.88 g/mol
Exact Mass396.14
IUPAC Name(2S)-2-amino-3-(1H-indol-3-yl)-N-(3-methyl-4-phenyl-1,2-oxazol-5-yl)propanamide;hydrochloride
SMILESCc1noc(NC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)c1-c1ccccc1.Cl
InChIInChI=1S/C21H20N4O2.ClH/c1-13-19(14-7-3-2-4-8-14)21(27-25-13)24-20(26)17(22)11-15-12-23-18-10-6-5-9-16(15)18;/h2-10,12,17,23H,11,22H2,1H3,(H,24,26);1H/t17-;/m0./s1
InChIKeyVZTWFQLZSPUMHK-LMOVPXPDSA-N
XLogP4.06
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-3-(1H-indol-3-yl)-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 104910728
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CID 114350943
2-amino-3-(1H-indol-3-yl)-N-(2,4,6-trimethylphenyl)propanamide
CID 43841967
5-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]pentylcarbamic acid
CID 91013760
(2S)-2-amino-3-(1H-indol-3-yl)-N-(1,3-oxazol-5-yl)propanamide
CID 110837878
(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-trimethylsilylbutanoic acid
CID 131801123
(2S)-2-amino-N-[12-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]dodecyl]-3-(1H-indol-3-yl)propanamide
CID 138706600
2-amino-N-(1H-imidazol-2-yl)-3-(1H-indol-3-yl)propanamide
CID 76999319
2-amino-3-(1H-indol-3-yl)-N-(2-methyltetrazol-5-yl)propanamide
CID 114350844
(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
CID 162642150
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305
(2S)-2-amino-3-(1H-indol-3-yl)-N',N'-dimethylpropanehydrazide
CID 83020765

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1H-indol-3-yl)-N-(3-methyl-4-phenyl-1,2-oxazol-5-yl)propanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-3-(1H-indol-3-yl)-N-(3-methyl-4-phenyl-1,2-oxazol-5-yl)propanamide;hydrochloride (CID 154914165) is (2S)-2-amino-3-(1H-indol-3-yl)-N-(3-methyl-4-phenyl-1,2-oxazol-5-yl)propanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-3-(1H-indol-3-yl)-N-(3-methyl-4-phenyl-1,2-oxazol-5-yl)propanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-3-(1H-indol-3-yl)-N-(3-methyl-4-phenyl-1,2-oxazol-5-yl)propanamide;hydrochloride is Cc1noc(NC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)c1-c1ccccc1.Cl.
What is the InChIKey of (2S)-2-amino-3-(1H-indol-3-yl)-N-(3-methyl-4-phenyl-1,2-oxazol-5-yl)propanamide;hydrochloride?
The InChIKey is VZTWFQLZSPUMHK-LMOVPXPDSA-N. The full InChI is InChI=1S/C21H20N4O2.ClH/c1-13-19(14-7-3-2-4-8-14)21(27-25-13)24-20(26)17(22)11-15-12-23-18-10-6-5-9-16(15)18;/h2-10,12,17,23H,11,22H2,1H3,(H,24,26);1H/t17-;/m0./s1.
What are the key properties of (2S)-2-amino-3-(1H-indol-3-yl)-N-(3-methyl-4-phenyl-1,2-oxazol-5-yl)propanamide;hydrochloride?
(2S)-2-amino-3-(1H-indol-3-yl)-N-(3-methyl-4-phenyl-1,2-oxazol-5-yl)propanamide;hydrochloride has a molecular weight of 396.88 g/mol, XLogP of 4.06, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(1H-indol-3-yl)-N-(3-methyl-4-phenyl-1,2-oxazol-5-yl)propanamide;hydrochloride is sourced from PubChem (CID 154914165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).