ethyl 3-(4-formamidophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C17H24N2O5 — CID 168652153

IUPACethyl 3-(4-formamidophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOC(=O)C(Cc1ccc(NC=O)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H24N2O5/c1-5-23-15(21)14(19-16(22)24-17(2,3)4)10-12-6-8-13(9-7-12)18-11-20/h6-9,11,14H,5,10H2,1-4H3,(H,18,20)(H,19,22)
InChIKeyCCKHINRTVQTTTF-UHFFFAOYSA-N
MW336.39 g/mol
LogP2.25
Rot. Bonds7

About ethyl 3-(4-formamidophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

ethyl 3-(4-formamidophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 168652153) has the molecular formula C17H24N2O5 and a molecular weight of 336.39 g/mol. Its IUPAC name is ethyl 3-(4-formamidophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-(4-formamidophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID168652153
Molecular FormulaC17H24N2O5
Molecular Weight336.39 g/mol
Exact Mass336.17
IUPAC Nameethyl 3-(4-formamidophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOC(=O)C(Cc1ccc(NC=O)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H24N2O5/c1-5-23-15(21)14(19-16(22)24-17(2,3)4)10-12-6-8-13(9-7-12)18-11-20/h6-9,11,14H,5,10H2,1-4H3,(H,18,20)(H,19,22)
InChIKeyCCKHINRTVQTTTF-UHFFFAOYSA-N
XLogP2.25
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 89458542
ethyl 3-(4-tert-butylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 69400252
ethyl 3-[4-[(2-cyanoacetyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 168523359
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 12879039
methyl (2S)-3-[4-[(2R)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 102353893
ethyl (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10765222
methyl 3-(4-ethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 74956667
ethyl 3-[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 172979316
methyl (2R)-3-[4-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135055605
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(2-oxopropanoylamino)phenyl]propanoate
CID 59658349
butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 71223995
tert-butyl 3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 67279196

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-formamidophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of ethyl 3-(4-formamidophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 168652153) is ethyl 3-(4-formamidophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for ethyl 3-(4-formamidophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for ethyl 3-(4-formamidophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CCOC(=O)C(Cc1ccc(NC=O)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 3-(4-formamidophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is CCKHINRTVQTTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O5/c1-5-23-15(21)14(19-16(22)24-17(2,3)4)10-12-6-8-13(9-7-12)18-11-20/h6-9,11,14H,5,10H2,1-4H3,(H,18,20)(H,19,22).
What are the key properties of ethyl 3-(4-formamidophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
ethyl 3-(4-formamidophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 336.39 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-formamidophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 168652153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).