methyl 3-[benzyl-[3-(carbamoylamino)-3-oxopropyl]amino]-2-methylpropanoate

C16H23N3O4 — CID 51107101

IUPACmethyl 3-[benzyl-[3-(carbamoylamino)-3-oxopropyl]amino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(CCC(=O)NC(N)=O)Cc1ccccc1
InChIInChI=1S/C16H23N3O4/c1-12(15(21)23-2)10-19(9-8-14(20)18-16(17)22)11-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3,(H3,17,18,20,22)
InChIKeyMFAUUIAXXWTURW-UHFFFAOYSA-N
MW321.38 g/mol
LogP0.88
Rot. Bonds8

About methyl 3-[benzyl-[3-(carbamoylamino)-3-oxopropyl]amino]-2-methylpropanoate

methyl 3-[benzyl-[3-(carbamoylamino)-3-oxopropyl]amino]-2-methylpropanoate (PubChem CID 51107101) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is methyl 3-[benzyl-[3-(carbamoylamino)-3-oxopropyl]amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[benzyl-[3-(carbamoylamino)-3-oxopropyl]amino]-2-methylpropanoate
PubChem CID51107101
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Namemethyl 3-[benzyl-[3-(carbamoylamino)-3-oxopropyl]amino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(CCC(=O)NC(N)=O)Cc1ccccc1
InChIInChI=1S/C16H23N3O4/c1-12(15(21)23-2)10-19(9-8-14(20)18-16(17)22)11-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3,(H3,17,18,20,22)
InChIKeyMFAUUIAXXWTURW-UHFFFAOYSA-N
XLogP0.88
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[benzyl-[(4-fluorophenyl)methyl]amino]-2-methylpropanoate
CID 60612566
methyl (2R)-3-[benzyl-[2-(ethylcarbamoylamino)-2-oxoethyl]amino]-2-methylpropanoate
CID 94819168
methyl (2S)-3-[(3-methoxy-3-oxopropyl)-(2-phenylethyl)amino]-2-methylpropanoate
CID 125496724
methyl 3-[benzyl(hydroxy)amino]-2-methylpropanoate
CID 13358917
3-[benzyl-[2-(carbamoylamino)-2-oxoethyl]amino]propanamide
CID 34910056
3-[benzyl(furan-2-ylmethyl)amino]-N-carbamoylpropanamide
CID 18126981
3-[benzyl(1-cyclopropylethyl)amino]-N-carbamoylpropanamide
CID 74655069
3-[2-aminoethyl(benzyl)amino]-2-methylpropanamide
CID 55031850
N-carbamoyl-3-[2-methoxyethyl(3-phenylpropyl)amino]propanamide
CID 51097264
methyl 2-[(dibenzylamino)methyl]but-3-enoate
CID 10924921
methyl 6-[benzyl-(3-chloro-2-hydroxypropyl)amino]-2-methylhexanoate
CID 18338425
methyl 2-methyl-3-[methyl(2-phenylethyl)amino]propanoate
CID 62011888

Frequently Asked Questions

What is the IUPAC name of methyl 3-[benzyl-[3-(carbamoylamino)-3-oxopropyl]amino]-2-methylpropanoate?
The IUPAC name of methyl 3-[benzyl-[3-(carbamoylamino)-3-oxopropyl]amino]-2-methylpropanoate (CID 51107101) is methyl 3-[benzyl-[3-(carbamoylamino)-3-oxopropyl]amino]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[benzyl-[3-(carbamoylamino)-3-oxopropyl]amino]-2-methylpropanoate?
The canonical SMILES for methyl 3-[benzyl-[3-(carbamoylamino)-3-oxopropyl]amino]-2-methylpropanoate is COC(=O)C(C)CN(CCC(=O)NC(N)=O)Cc1ccccc1.
What is the InChIKey of methyl 3-[benzyl-[3-(carbamoylamino)-3-oxopropyl]amino]-2-methylpropanoate?
The InChIKey is MFAUUIAXXWTURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-12(15(21)23-2)10-19(9-8-14(20)18-16(17)22)11-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3,(H3,17,18,20,22).
What are the key properties of methyl 3-[benzyl-[3-(carbamoylamino)-3-oxopropyl]amino]-2-methylpropanoate?
methyl 3-[benzyl-[3-(carbamoylamino)-3-oxopropyl]amino]-2-methylpropanoate has a molecular weight of 321.38 g/mol, XLogP of 0.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[benzyl-[3-(carbamoylamino)-3-oxopropyl]amino]-2-methylpropanoate is sourced from PubChem (CID 51107101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).