ethyl (3S)-3-[(2-aminoacetyl)amino]-3-(3-tert-butyl-5-pyridin-3-ylphenyl)propanoate;hydrochloride

C22H30ClN3O3 — CID 140633486

IUPACethyl (3S)-3-[(2-aminoacetyl)amino]-3-(3-tert-butyl-5-pyridin-3-ylphenyl)propanoate;hydrochloride
SMILESCCOC(=O)C[C@H](NC(=O)CN)c1cc(-c2cccnc2)cc(C(C)(C)C)c1.Cl
InChIInChI=1S/C22H29N3O3.ClH/c1-5-28-21(27)12-19(25-20(26)13-23)17-9-16(15-7-6-8-24-14-15)10-18(11-17)22(2,3)4;/h6-11,14,19H,5,12-13,23H2,1-4H3,(H,25,26);1H/t19-;/m0./s1
InChIKeyPDVARPHVKZHCHU-FYZYNONXSA-N
MW419.95 g/mol
LogP3.54
Rot. Bonds7

About ethyl (3S)-3-[(2-aminoacetyl)amino]-3-(3-tert-butyl-5-pyridin-3-ylphenyl)propanoate;hydrochloride

ethyl (3S)-3-[(2-aminoacetyl)amino]-3-(3-tert-butyl-5-pyridin-3-ylphenyl)propanoate;hydrochloride (PubChem CID 140633486) has the molecular formula C22H30ClN3O3 and a molecular weight of 419.95 g/mol. Its IUPAC name is ethyl (3S)-3-[(2-aminoacetyl)amino]-3-(3-tert-butyl-5-pyridin-3-ylphenyl)propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (3S)-3-[(2-aminoacetyl)amino]-3-(3-tert-butyl-5-pyridin-3-ylphenyl)propanoate;hydrochloride
PubChem CID140633486
Molecular FormulaC22H30ClN3O3
Molecular Weight419.95 g/mol
Exact Mass419.20
IUPAC Nameethyl (3S)-3-[(2-aminoacetyl)amino]-3-(3-tert-butyl-5-pyridin-3-ylphenyl)propanoate;hydrochloride
SMILESCCOC(=O)C[C@H](NC(=O)CN)c1cc(-c2cccnc2)cc(C(C)(C)C)c1.Cl
InChIInChI=1S/C22H29N3O3.ClH/c1-5-28-21(27)12-19(25-20(26)13-23)17-9-16(15-7-6-8-24-14-15)10-18(11-17)22(2,3)4;/h6-11,14,19H,5,12-13,23H2,1-4H3,(H,25,26);1H/t19-;/m0./s1
InChIKeyPDVARPHVKZHCHU-FYZYNONXSA-N
XLogP3.54
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.95
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3S)-3-(3-tert-butyl-5-pyridin-3-ylphenyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
CID 118242159
ethyl 3-[(2-aminoacetyl)amino]-3-pyridin-3-ylpropanoate;dihydrochloride
CID 70248930
ethyl (3S)-3-(3-tert-butyl-5-pyrimidin-5-ylphenyl)-3-[[2-(chloroamino)acetyl]amino]propanoate
CID 118242128
ethyl (3S)-3-(3-tert-butyl-5-pyridin-3-ylphenyl)-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoate
CID 118242166
ethyl (3S)-3-amino-3-pyridin-3-ylpropanoate;dihydrochloride
CID 44891224
tert-butyl-[[(1S)-3-ethoxy-3-oxo-1-(5-phenyl-3-pyridinyl)propyl]amino]-hydroxysulfanium
CID 148741232
ethyl 3-(propylamino)-3-pyridin-3-ylpropanoate
CID 65235826
ethyl 3-pyridin-3-yl-5-(trifluoromethyl)benzoate
CID 46317775
ethyl (3S)-3-pyridin-3-yl-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoate
CID 146150565
ethyl 3-pyridin-3-ylbutanoate
CID 12727116
ethyl 3-(3-aminopropanoylamino)-3-(4-bromophenyl)propanoate;hydrochloride
CID 119316759
ethyl 3-[(2-aminoacetyl)amino]-3-(2-hydroxy-5-methylphenyl)propanoate
CID 54698700

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[(2-aminoacetyl)amino]-3-(3-tert-butyl-5-pyridin-3-ylphenyl)propanoate;hydrochloride?
The IUPAC name of ethyl (3S)-3-[(2-aminoacetyl)amino]-3-(3-tert-butyl-5-pyridin-3-ylphenyl)propanoate;hydrochloride (CID 140633486) is ethyl (3S)-3-[(2-aminoacetyl)amino]-3-(3-tert-butyl-5-pyridin-3-ylphenyl)propanoate;hydrochloride.
What is the SMILES notation for ethyl (3S)-3-[(2-aminoacetyl)amino]-3-(3-tert-butyl-5-pyridin-3-ylphenyl)propanoate;hydrochloride?
The canonical SMILES for ethyl (3S)-3-[(2-aminoacetyl)amino]-3-(3-tert-butyl-5-pyridin-3-ylphenyl)propanoate;hydrochloride is CCOC(=O)C[C@H](NC(=O)CN)c1cc(-c2cccnc2)cc(C(C)(C)C)c1.Cl.
What is the InChIKey of ethyl (3S)-3-[(2-aminoacetyl)amino]-3-(3-tert-butyl-5-pyridin-3-ylphenyl)propanoate;hydrochloride?
The InChIKey is PDVARPHVKZHCHU-FYZYNONXSA-N. The full InChI is InChI=1S/C22H29N3O3.ClH/c1-5-28-21(27)12-19(25-20(26)13-23)17-9-16(15-7-6-8-24-14-15)10-18(11-17)22(2,3)4;/h6-11,14,19H,5,12-13,23H2,1-4H3,(H,25,26);1H/t19-;/m0./s1.
What are the key properties of ethyl (3S)-3-[(2-aminoacetyl)amino]-3-(3-tert-butyl-5-pyridin-3-ylphenyl)propanoate;hydrochloride?
ethyl (3S)-3-[(2-aminoacetyl)amino]-3-(3-tert-butyl-5-pyridin-3-ylphenyl)propanoate;hydrochloride has a molecular weight of 419.95 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[(2-aminoacetyl)amino]-3-(3-tert-butyl-5-pyridin-3-ylphenyl)propanoate;hydrochloride is sourced from PubChem (CID 140633486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).