methyl 4-[[(2S)-2-methyl-3-(methylamino)-3-oxopropyl]carbamoylamino]benzoate

C14H19N3O4 — CID 166872286

IUPACmethyl 4-[[(2S)-2-methyl-3-(methylamino)-3-oxopropyl]carbamoylamino]benzoate
SMILESCNC(=O)[C@@H](C)CNC(=O)Nc1ccc(C(=O)OC)cc1
InChIInChI=1S/C14H19N3O4/c1-9(12(18)15-2)8-16-14(20)17-11-6-4-10(5-7-11)13(19)21-3/h4-7,9H,8H2,1-3H3,(H,15,18)(H2,16,17,20)/t9-/m0/s1
InChIKeyPZLATDPUENTZFV-VIFPVBQESA-N
MW293.32 g/mol
LogP0.98
Rot. Bonds5

About methyl 4-[[(2S)-2-methyl-3-(methylamino)-3-oxopropyl]carbamoylamino]benzoate

methyl 4-[[(2S)-2-methyl-3-(methylamino)-3-oxopropyl]carbamoylamino]benzoate (PubChem CID 166872286) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is methyl 4-[[(2S)-2-methyl-3-(methylamino)-3-oxopropyl]carbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2S)-2-methyl-3-(methylamino)-3-oxopropyl]carbamoylamino]benzoate
PubChem CID166872286
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Namemethyl 4-[[(2S)-2-methyl-3-(methylamino)-3-oxopropyl]carbamoylamino]benzoate
SMILESCNC(=O)[C@@H](C)CNC(=O)Nc1ccc(C(=O)OC)cc1
InChIInChI=1S/C14H19N3O4/c1-9(12(18)15-2)8-16-14(20)17-11-6-4-10(5-7-11)13(19)21-3/h4-7,9H,8H2,1-3H3,(H,15,18)(H2,16,17,20)/t9-/m0/s1
InChIKeyPZLATDPUENTZFV-VIFPVBQESA-N
XLogP0.98
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 108864803
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methyl 4-(2,2,2-trifluoroethylcarbamoylamino)benzoate
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methyl 4-[3-(methylamino)butanoylamino]benzoate
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methyl 4-(pentan-2-ylcarbamoylamino)benzoate
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(2R)-5-(4-methoxycarbonylanilino)-2-methyl-5-oxopentanoate
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methyl 4-[(4-methylphenyl)methylcarbamoylamino]benzoate
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methyl 4-[(2-bromophenyl)methylcarbamoylamino]benzoate
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4-(2-methylpropylcarbamoylamino)benzoic acid
CID 39732866
methyl 4-[[(2R)-2-methyl-3-phenylpropanoyl]amino]benzoate
CID 160724491

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S)-2-methyl-3-(methylamino)-3-oxopropyl]carbamoylamino]benzoate?
The IUPAC name of methyl 4-[[(2S)-2-methyl-3-(methylamino)-3-oxopropyl]carbamoylamino]benzoate (CID 166872286) is methyl 4-[[(2S)-2-methyl-3-(methylamino)-3-oxopropyl]carbamoylamino]benzoate.
What is the SMILES notation for methyl 4-[[(2S)-2-methyl-3-(methylamino)-3-oxopropyl]carbamoylamino]benzoate?
The canonical SMILES for methyl 4-[[(2S)-2-methyl-3-(methylamino)-3-oxopropyl]carbamoylamino]benzoate is CNC(=O)[C@@H](C)CNC(=O)Nc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[[(2S)-2-methyl-3-(methylamino)-3-oxopropyl]carbamoylamino]benzoate?
The InChIKey is PZLATDPUENTZFV-VIFPVBQESA-N. The full InChI is InChI=1S/C14H19N3O4/c1-9(12(18)15-2)8-16-14(20)17-11-6-4-10(5-7-11)13(19)21-3/h4-7,9H,8H2,1-3H3,(H,15,18)(H2,16,17,20)/t9-/m0/s1.
What are the key properties of methyl 4-[[(2S)-2-methyl-3-(methylamino)-3-oxopropyl]carbamoylamino]benzoate?
methyl 4-[[(2S)-2-methyl-3-(methylamino)-3-oxopropyl]carbamoylamino]benzoate has a molecular weight of 293.32 g/mol, XLogP of 0.98, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2S)-2-methyl-3-(methylamino)-3-oxopropyl]carbamoylamino]benzoate is sourced from PubChem (CID 166872286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).