methyl 3-[bis(2-amino-2-oxoethyl)amino]-2-phenylpropanoate

C14H19N3O4 — CID 64567726

IUPACmethyl 3-[bis(2-amino-2-oxoethyl)amino]-2-phenylpropanoate
SMILESCOC(=O)C(CN(CC(N)=O)CC(N)=O)c1ccccc1
InChIInChI=1S/C14H19N3O4/c1-21-14(20)11(10-5-3-2-4-6-10)7-17(8-12(15)18)9-13(16)19/h2-6,11H,7-9H2,1H3,(H2,15,18)(H2,16,19)
InChIKeyDWAKDMNFCUWOFE-UHFFFAOYSA-N
MW293.32 g/mol
LogP-0.78
Rot. Bonds8

About methyl 3-[bis(2-amino-2-oxoethyl)amino]-2-phenylpropanoate

methyl 3-[bis(2-amino-2-oxoethyl)amino]-2-phenylpropanoate (PubChem CID 64567726) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is methyl 3-[bis(2-amino-2-oxoethyl)amino]-2-phenylpropanoate.

Molecular Properties

Compound Namemethyl 3-[bis(2-amino-2-oxoethyl)amino]-2-phenylpropanoate
PubChem CID64567726
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Namemethyl 3-[bis(2-amino-2-oxoethyl)amino]-2-phenylpropanoate
SMILESCOC(=O)C(CN(CC(N)=O)CC(N)=O)c1ccccc1
InChIInChI=1S/C14H19N3O4/c1-21-14(20)11(10-5-3-2-4-6-10)7-17(8-12(15)18)9-13(16)19/h2-6,11H,7-9H2,1H3,(H2,15,18)(H2,16,19)
InChIKeyDWAKDMNFCUWOFE-UHFFFAOYSA-N
XLogP-0.78
TPSA115.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 5-0.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[bis(2-hydroxyethyl)amino]-2-phenylpropanoate
CID 64565444
methyl 3-[ethyl(methyl)amino]-2-phenylpropanoate
CID 64567687
methyl (2R)-3-amino-2-phenylpropanoate
CID 7183129
methyl (2S)-3-(dibenzylamino)-2-(4-fluorophenyl)propanoate
CID 162417339
methyl 4-amino-2-phenylpentanoate
CID 57041145
methyl 3-[(3-amino-2,2-dimethylpropyl)-methylamino]-2-phenylpropanoate
CID 79652279
methyl 3-[cyclopropylmethyl(methyl)amino]-2-phenylpropanoate
CID 64566456
methyl 4-amino-2-phenylbutanoate;hydrochloride
CID 66905089
methyl 3-methylsulfinyl-2-phenylpropanoate
CID 64559431
methyl 3-[(4-aminocyclohexyl)-methylamino]-2-phenylpropanoate
CID 79114920
methyl 3-methylsulfonyl-2-phenylpropanoate
CID 64560571
methyl 3-[cyclopropylmethyl(propan-2-yl)amino]-2-phenylpropanoate
CID 64567315

Frequently Asked Questions

What is the IUPAC name of methyl 3-[bis(2-amino-2-oxoethyl)amino]-2-phenylpropanoate?
The IUPAC name of methyl 3-[bis(2-amino-2-oxoethyl)amino]-2-phenylpropanoate (CID 64567726) is methyl 3-[bis(2-amino-2-oxoethyl)amino]-2-phenylpropanoate.
What is the SMILES notation for methyl 3-[bis(2-amino-2-oxoethyl)amino]-2-phenylpropanoate?
The canonical SMILES for methyl 3-[bis(2-amino-2-oxoethyl)amino]-2-phenylpropanoate is COC(=O)C(CN(CC(N)=O)CC(N)=O)c1ccccc1.
What is the InChIKey of methyl 3-[bis(2-amino-2-oxoethyl)amino]-2-phenylpropanoate?
The InChIKey is DWAKDMNFCUWOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-21-14(20)11(10-5-3-2-4-6-10)7-17(8-12(15)18)9-13(16)19/h2-6,11H,7-9H2,1H3,(H2,15,18)(H2,16,19).
What are the key properties of methyl 3-[bis(2-amino-2-oxoethyl)amino]-2-phenylpropanoate?
methyl 3-[bis(2-amino-2-oxoethyl)amino]-2-phenylpropanoate has a molecular weight of 293.32 g/mol, XLogP of -0.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[bis(2-amino-2-oxoethyl)amino]-2-phenylpropanoate is sourced from PubChem (CID 64567726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).