dimethyl (Z)-2-amino-3-[amino(benzyl)amino]but-2-enedioate

C13H17N3O4 — CID 142886062

IUPACdimethyl (Z)-2-amino-3-[amino(benzyl)amino]but-2-enedioate
SMILESCOC(=O)/C(N)=C(\C(=O)OC)N(N)Cc1ccccc1
InChIInChI=1S/C13H17N3O4/c1-19-12(17)10(14)11(13(18)20-2)16(15)8-9-6-4-3-5-7-9/h3-7H,8,14-15H2,1-2H3/b11-10-
InChIKeyIBEBZRDTANSLJK-KHPPLWFESA-N
MW279.30 g/mol
LogP-0.12
Rot. Bonds5

About dimethyl (Z)-2-amino-3-[amino(benzyl)amino]but-2-enedioate

dimethyl (Z)-2-amino-3-[amino(benzyl)amino]but-2-enedioate (PubChem CID 142886062) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is dimethyl (Z)-2-amino-3-[amino(benzyl)amino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-2-amino-3-[amino(benzyl)amino]but-2-enedioate
PubChem CID142886062
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Namedimethyl (Z)-2-amino-3-[amino(benzyl)amino]but-2-enedioate
SMILESCOC(=O)/C(N)=C(\C(=O)OC)N(N)Cc1ccccc1
InChIInChI=1S/C13H17N3O4/c1-19-12(17)10(14)11(13(18)20-2)16(15)8-9-6-4-3-5-7-9/h3-7H,8,14-15H2,1-2H3/b11-10-
InChIKeyIBEBZRDTANSLJK-KHPPLWFESA-N
XLogP-0.12
TPSA107.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

amino(benzyl)carbamic acid
CID 18704089
amino(benzyl)carbamoperoxoic acid
CID 139935569
benzyl N-amino-N-benzylcarbamate;hydrochloride
CID 172789622
N,N-dimethyl-1-phenylmethanamine;methyl 2-methylidenebutanoate;hydrochloride
CID 174468605
methyl N-benzyl-N-methoxycarbonylcarbamate
CID 23462472
(111C)methyl N,N-dibenzylcarbamate
CID 10106358
ethyl 2-[[amino(benzyl)carbamoyl]amino]acetate
CID 13133641
methyl (E)-2-[benzyl(formyl)amino]-3-hydroxyprop-2-enoate
CID 10999704
(2S)-2-[[amino(benzyl)carbamoyl]amino]propanoic acid
CID 139928126
methyl 2-[acetyl(benzyl)amino]prop-2-enoate
CID 11776154
methyl (E)-2-[[benzyl(methyl)amino]methyl]but-2-enoate
CID 10799648
N-benzyl-2,2-dimethylbutanehydrazide
CID 178067841

Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-2-amino-3-[amino(benzyl)amino]but-2-enedioate?
The IUPAC name of dimethyl (Z)-2-amino-3-[amino(benzyl)amino]but-2-enedioate (CID 142886062) is dimethyl (Z)-2-amino-3-[amino(benzyl)amino]but-2-enedioate.
What is the SMILES notation for dimethyl (Z)-2-amino-3-[amino(benzyl)amino]but-2-enedioate?
The canonical SMILES for dimethyl (Z)-2-amino-3-[amino(benzyl)amino]but-2-enedioate is COC(=O)/C(N)=C(\C(=O)OC)N(N)Cc1ccccc1.
What is the InChIKey of dimethyl (Z)-2-amino-3-[amino(benzyl)amino]but-2-enedioate?
The InChIKey is IBEBZRDTANSLJK-KHPPLWFESA-N. The full InChI is InChI=1S/C13H17N3O4/c1-19-12(17)10(14)11(13(18)20-2)16(15)8-9-6-4-3-5-7-9/h3-7H,8,14-15H2,1-2H3/b11-10-.
What are the key properties of dimethyl (Z)-2-amino-3-[amino(benzyl)amino]but-2-enedioate?
dimethyl (Z)-2-amino-3-[amino(benzyl)amino]but-2-enedioate has a molecular weight of 279.30 g/mol, XLogP of -0.12, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-2-amino-3-[amino(benzyl)amino]but-2-enedioate is sourced from PubChem (CID 142886062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).