[2-(2,4-dimethylanilino)-2-oxoethyl] (2S)-2-(carbamoylamino)propanoate

C14H19N3O4 — CID 2442650

IUPAC[2-(2,4-dimethylanilino)-2-oxoethyl] (2S)-2-(carbamoylamino)propanoate
SMILESCc1ccc(NC(=O)COC(=O)[C@H](C)NC(N)=O)c(C)c1
InChIInChI=1S/C14H19N3O4/c1-8-4-5-11(9(2)6-8)17-12(18)7-21-13(19)10(3)16-14(15)20/h4-6,10H,7H2,1-3H3,(H,17,18)(H3,15,16,20)/t10-/m0/s1
InChIKeyKAMSEEBSWYPPNW-JTQLQIEISA-N
MW293.32 g/mol
LogP0.84
Rot. Bonds5

About [2-(2,4-dimethylanilino)-2-oxoethyl] (2S)-2-(carbamoylamino)propanoate

[2-(2,4-dimethylanilino)-2-oxoethyl] (2S)-2-(carbamoylamino)propanoate (PubChem CID 2442650) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is [2-(2,4-dimethylanilino)-2-oxoethyl] (2S)-2-(carbamoylamino)propanoate.

Molecular Properties

Compound Name[2-(2,4-dimethylanilino)-2-oxoethyl] (2S)-2-(carbamoylamino)propanoate
PubChem CID2442650
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name[2-(2,4-dimethylanilino)-2-oxoethyl] (2S)-2-(carbamoylamino)propanoate
SMILESCc1ccc(NC(=O)COC(=O)[C@H](C)NC(N)=O)c(C)c1
InChIInChI=1S/C14H19N3O4/c1-8-4-5-11(9(2)6-8)17-12(18)7-21-13(19)10(3)16-14(15)20/h4-6,10H,7H2,1-3H3,(H,17,18)(H3,15,16,20)/t10-/m0/s1
InChIKeyKAMSEEBSWYPPNW-JTQLQIEISA-N
XLogP0.84
TPSA110.52 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 ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 140391
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CID 139596642
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CID 53259809
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CID 753474
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CID 2122397
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CID 716418
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CID 366755
CID 366755

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethylanilino)-2-oxoethyl] (2S)-2-(carbamoylamino)propanoate?
The IUPAC name of [2-(2,4-dimethylanilino)-2-oxoethyl] (2S)-2-(carbamoylamino)propanoate (CID 2442650) is [2-(2,4-dimethylanilino)-2-oxoethyl] (2S)-2-(carbamoylamino)propanoate.
What is the SMILES notation for [2-(2,4-dimethylanilino)-2-oxoethyl] (2S)-2-(carbamoylamino)propanoate?
The canonical SMILES for [2-(2,4-dimethylanilino)-2-oxoethyl] (2S)-2-(carbamoylamino)propanoate is Cc1ccc(NC(=O)COC(=O)[C@H](C)NC(N)=O)c(C)c1.
What is the InChIKey of [2-(2,4-dimethylanilino)-2-oxoethyl] (2S)-2-(carbamoylamino)propanoate?
The InChIKey is KAMSEEBSWYPPNW-JTQLQIEISA-N. The full InChI is InChI=1S/C14H19N3O4/c1-8-4-5-11(9(2)6-8)17-12(18)7-21-13(19)10(3)16-14(15)20/h4-6,10H,7H2,1-3H3,(H,17,18)(H3,15,16,20)/t10-/m0/s1.
What are the key properties of [2-(2,4-dimethylanilino)-2-oxoethyl] (2S)-2-(carbamoylamino)propanoate?
[2-(2,4-dimethylanilino)-2-oxoethyl] (2S)-2-(carbamoylamino)propanoate has a molecular weight of 293.32 g/mol, XLogP of 0.84, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethylanilino)-2-oxoethyl] (2S)-2-(carbamoylamino)propanoate is sourced from PubChem (CID 2442650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).