[3-(2-amino-2-iminoethyl)phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C16H23N3O4 — CID 23659208

IUPAC[3-(2-amino-2-iminoethyl)phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILES[H]/N=C(\N)Cc1cccc(OC(=O)[C@H](C)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H23N3O4/c1-10(19-15(21)23-16(2,3)4)14(20)22-12-7-5-6-11(8-12)9-13(17)18/h5-8,10H,9H2,1-4H3,(H3,17,18)(H,19,21)/t10-/m0/s1
InChIKeyHXRPGKDEHWDDFM-JTQLQIEISA-N
MW321.38 g/mol
LogP1.98
Rot. Bonds5

About [3-(2-amino-2-iminoethyl)phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

[3-(2-amino-2-iminoethyl)phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 23659208) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is [3-(2-amino-2-iminoethyl)phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name[3-(2-amino-2-iminoethyl)phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID23659208
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Name[3-(2-amino-2-iminoethyl)phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILES[H]/N=C(\N)Cc1cccc(OC(=O)[C@H](C)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H23N3O4/c1-10(19-15(21)23-16(2,3)4)14(20)22-12-7-5-6-11(8-12)9-13(17)18/h5-8,10H,9H2,1-4H3,(H3,17,18)(H,19,21)/t10-/m0/s1
InChIKeyHXRPGKDEHWDDFM-JTQLQIEISA-N
XLogP1.98
TPSA114.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(2-amino-2-iminoethyl)phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of [3-(2-amino-2-iminoethyl)phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 23659208) is [3-(2-amino-2-iminoethyl)phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for [3-(2-amino-2-iminoethyl)phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for [3-(2-amino-2-iminoethyl)phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is [H]/N=C(\N)Cc1cccc(OC(=O)[C@H](C)NC(=O)OC(C)(C)C)c1.
What is the InChIKey of [3-(2-amino-2-iminoethyl)phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is HXRPGKDEHWDDFM-JTQLQIEISA-N. The full InChI is InChI=1S/C16H23N3O4/c1-10(19-15(21)23-16(2,3)4)14(20)22-12-7-5-6-11(8-12)9-13(17)18/h5-8,10H,9H2,1-4H3,(H3,17,18)(H,19,21)/t10-/m0/s1.
What are the key properties of [3-(2-amino-2-iminoethyl)phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
[3-(2-amino-2-iminoethyl)phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 321.38 g/mol, XLogP of 1.98, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-amino-2-iminoethyl)phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 23659208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).