[4-(2-amino-2-iminoethyl)phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C16H23N3O4 — CID 23659202

IUPAC[4-(2-amino-2-iminoethyl)phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILES[H]/N=C(\N)Cc1ccc(OC(=O)[C@H](C)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H23N3O4/c1-10(19-15(21)23-16(2,3)4)14(20)22-12-7-5-11(6-8-12)9-13(17)18/h5-8,10H,9H2,1-4H3,(H3,17,18)(H,19,21)/t10-/m0/s1
InChIKeyYYOYFOIQFKOTQN-JTQLQIEISA-N
MW321.38 g/mol
LogP1.98
Rot. Bonds5

About [4-(2-amino-2-iminoethyl)phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

[4-(2-amino-2-iminoethyl)phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 23659202) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is [4-(2-amino-2-iminoethyl)phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name[4-(2-amino-2-iminoethyl)phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID23659202
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Name[4-(2-amino-2-iminoethyl)phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILES[H]/N=C(\N)Cc1ccc(OC(=O)[C@H](C)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H23N3O4/c1-10(19-15(21)23-16(2,3)4)14(20)22-12-7-5-11(6-8-12)9-13(17)18/h5-8,10H,9H2,1-4H3,(H3,17,18)(H,19,21)/t10-/m0/s1
InChIKeyYYOYFOIQFKOTQN-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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Related Compounds

[3-(2-amino-2-iminoethyl)phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 23659208
(4-carbamoylphenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 102072735
(4-nitrophenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7021877
diaminomethylidene-[[4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyphenyl]methyl]azanium;4-methylbenzenesulfonate
CID 135506874
[4-(diaminomethylideneamino)phenyl] (2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 10524617
[4-(diazenylmethyl)phenyl] (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 102241841
2-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl]phenyl]acetic acid
CID 14629036
[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl] 2-(phenylmethoxycarbonylamino)propanoate
CID 70090876
[4-[4-(dimethylamino)anilino]phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 22827520
[(Z)-[1-amino-2-(4-bromophenyl)ethylidene]amino] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10501140
[(Z)-[1-amino-2-(4-iodophenyl)ethylidene]amino] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10671079
ethyl (2S)-3-[5-(2-amino-2-iminoethyl)thiophen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 67611970

Frequently Asked Questions

What is the IUPAC name of [4-(2-amino-2-iminoethyl)phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of [4-(2-amino-2-iminoethyl)phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 23659202) is [4-(2-amino-2-iminoethyl)phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for [4-(2-amino-2-iminoethyl)phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for [4-(2-amino-2-iminoethyl)phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is [H]/N=C(\N)Cc1ccc(OC(=O)[C@H](C)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of [4-(2-amino-2-iminoethyl)phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is YYOYFOIQFKOTQN-JTQLQIEISA-N. The full InChI is InChI=1S/C16H23N3O4/c1-10(19-15(21)23-16(2,3)4)14(20)22-12-7-5-11(6-8-12)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 [4-(2-amino-2-iminoethyl)phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
[4-(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 [4-(2-amino-2-iminoethyl)phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 23659202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).