ethyl (3S)-3-(3-tert-butyl-5-pyrimidin-5-ylphenyl)-3-[[2-(chloroamino)acetyl]amino]propanoate

C21H27ClN4O3 — CID 118242128

IUPACethyl (3S)-3-(3-tert-butyl-5-pyrimidin-5-ylphenyl)-3-[[2-(chloroamino)acetyl]amino]propanoate
SMILESCCOC(=O)C[C@H](NC(=O)CNCl)c1cc(-c2cncnc2)cc(C(C)(C)C)c1
InChIInChI=1S/C21H27ClN4O3/c1-5-29-20(28)9-18(26-19(27)12-25-22)15-6-14(16-10-23-13-24-11-16)7-17(8-15)21(2,3)4/h6-8,10-11,13,18,25H,5,9,12H2,1-4H3,(H,26,27)/t18-/m0/s1
InChIKeyRNZYZIWJHZASJV-SFHVURJKSA-N
MW418.93 g/mol
LogP3.30
Rot. Bonds8

About ethyl (3S)-3-(3-tert-butyl-5-pyrimidin-5-ylphenyl)-3-[[2-(chloroamino)acetyl]amino]propanoate

ethyl (3S)-3-(3-tert-butyl-5-pyrimidin-5-ylphenyl)-3-[[2-(chloroamino)acetyl]amino]propanoate (PubChem CID 118242128) has the molecular formula C21H27ClN4O3 and a molecular weight of 418.93 g/mol. Its IUPAC name is ethyl (3S)-3-(3-tert-butyl-5-pyrimidin-5-ylphenyl)-3-[[2-(chloroamino)acetyl]amino]propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-(3-tert-butyl-5-pyrimidin-5-ylphenyl)-3-[[2-(chloroamino)acetyl]amino]propanoate
PubChem CID118242128
Molecular FormulaC21H27ClN4O3
Molecular Weight418.93 g/mol
Exact Mass418.18
IUPAC Nameethyl (3S)-3-(3-tert-butyl-5-pyrimidin-5-ylphenyl)-3-[[2-(chloroamino)acetyl]amino]propanoate
SMILESCCOC(=O)C[C@H](NC(=O)CNCl)c1cc(-c2cncnc2)cc(C(C)(C)C)c1
InChIInChI=1S/C21H27ClN4O3/c1-5-29-20(28)9-18(26-19(27)12-25-22)15-6-14(16-10-23-13-24-11-16)7-17(8-15)21(2,3)4/h6-8,10-11,13,18,25H,5,9,12H2,1-4H3,(H,26,27)/t18-/m0/s1
InChIKeyRNZYZIWJHZASJV-SFHVURJKSA-N
XLogP3.30
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.93
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3S)-3-[(2-aminoacetyl)amino]-3-(3-tert-butyl-5-pyridin-3-ylphenyl)propanoate;hydrochloride
CID 140633486
ethyl (3S)-3-(3-tert-butyl-5-pyridin-3-ylphenyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
CID 118242159
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
N-[2-[[1-(3,5-dichlorophenyl)-3-ethoxy-3-oxopropyl]amino]-2-oxoethyl]-methylboronamidic acid
CID 20745136
ethyl 3-[(2-aminoacetyl)amino]-3-pyridin-3-ylpropanoate;dihydrochloride
CID 70248930
ethyl (3S)-3-(chloroamino)-3-[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-5-(trifluoromethyl)phenyl]propanoate
CID 118242129
ethyl (3S)-3-(3-tert-butyl-5-cyanophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylcarbamoylamino]propanoate
CID 118242131
tert-butyl-[[(1S)-3-ethoxy-3-oxo-1-(5-phenyl-3-pyridinyl)propyl]amino]-hydroxysulfanium
CID 148741232
ethyl (3S)-3-(3-bromo-5-tert-butylphenyl)-3-[[2-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)-5-hydroxybenzoyl]amino]acetyl]amino]propanoate
CID 86709944
ethyl (3S)-3-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 86587223
ethyl 3-(4-aminophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 18614834
ethyl (3S)-3-[(4-tert-butylbenzoyl)amino]-3-(4-methoxyphenyl)propanoate
CID 7044467

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-(3-tert-butyl-5-pyrimidin-5-ylphenyl)-3-[[2-(chloroamino)acetyl]amino]propanoate?
The IUPAC name of ethyl (3S)-3-(3-tert-butyl-5-pyrimidin-5-ylphenyl)-3-[[2-(chloroamino)acetyl]amino]propanoate (CID 118242128) is ethyl (3S)-3-(3-tert-butyl-5-pyrimidin-5-ylphenyl)-3-[[2-(chloroamino)acetyl]amino]propanoate.
What is the SMILES notation for ethyl (3S)-3-(3-tert-butyl-5-pyrimidin-5-ylphenyl)-3-[[2-(chloroamino)acetyl]amino]propanoate?
The canonical SMILES for ethyl (3S)-3-(3-tert-butyl-5-pyrimidin-5-ylphenyl)-3-[[2-(chloroamino)acetyl]amino]propanoate is CCOC(=O)C[C@H](NC(=O)CNCl)c1cc(-c2cncnc2)cc(C(C)(C)C)c1.
What is the InChIKey of ethyl (3S)-3-(3-tert-butyl-5-pyrimidin-5-ylphenyl)-3-[[2-(chloroamino)acetyl]amino]propanoate?
The InChIKey is RNZYZIWJHZASJV-SFHVURJKSA-N. The full InChI is InChI=1S/C21H27ClN4O3/c1-5-29-20(28)9-18(26-19(27)12-25-22)15-6-14(16-10-23-13-24-11-16)7-17(8-15)21(2,3)4/h6-8,10-11,13,18,25H,5,9,12H2,1-4H3,(H,26,27)/t18-/m0/s1.
What are the key properties of ethyl (3S)-3-(3-tert-butyl-5-pyrimidin-5-ylphenyl)-3-[[2-(chloroamino)acetyl]amino]propanoate?
ethyl (3S)-3-(3-tert-butyl-5-pyrimidin-5-ylphenyl)-3-[[2-(chloroamino)acetyl]amino]propanoate has a molecular weight of 418.93 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-(3-tert-butyl-5-pyrimidin-5-ylphenyl)-3-[[2-(chloroamino)acetyl]amino]propanoate is sourced from PubChem (CID 118242128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).