[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)butanoate

C15H18N4O4 — CID 52532702

IUPAC[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)butanoate
SMILESC[C@H](OC(=O)CCCNC(N)=O)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C15H18N4O4/c1-10(23-13(20)3-2-8-18-15(17)22)14(21)19-12-6-4-11(9-16)5-7-12/h4-7,10H,2-3,8H2,1H3,(H,19,21)(H3,17,18,22)/t10-/m0/s1
InChIKeyAXSVEWJNSDDSAX-JTQLQIEISA-N
MW318.33 g/mol
LogP0.88
Rot. Bonds7

About [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)butanoate

[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)butanoate (PubChem CID 52532702) has the molecular formula C15H18N4O4 and a molecular weight of 318.33 g/mol. Its IUPAC name is [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)butanoate.

Molecular Properties

Compound Name[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)butanoate
PubChem CID52532702
Molecular FormulaC15H18N4O4
Molecular Weight318.33 g/mol
Exact Mass318.13
IUPAC Name[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)butanoate
SMILESC[C@H](OC(=O)CCCNC(N)=O)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C15H18N4O4/c1-10(23-13(20)3-2-8-18-15(17)22)14(21)19-12-6-4-11(9-16)5-7-12/h4-7,10H,2-3,8H2,1H3,(H,19,21)(H3,17,18,22)/t10-/m0/s1
InChIKeyAXSVEWJNSDDSAX-JTQLQIEISA-N
XLogP0.88
TPSA134.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-methylpentanoate
CID 7848231
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-methylpentanoate
CID 7848233
[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 6-(carbamoylamino)hexanoate
CID 8861348
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 6-(carbamoylamino)hexanoate
CID 8860516
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-[(4-chlorobenzoyl)amino]propanoate
CID 7827276
[1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 22109916
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate
CID 8553222
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(furan-2-carbonylamino)propanoate
CID 7909111
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate
CID 7227867
[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(carbamoylamino)propanoate
CID 8642054
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-phenylacetate
CID 7874817
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
CID 8654696

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)butanoate?
The IUPAC name of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)butanoate (CID 52532702) is [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)butanoate.
What is the SMILES notation for [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)butanoate?
The canonical SMILES for [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)butanoate is C[C@H](OC(=O)CCCNC(N)=O)C(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)butanoate?
The InChIKey is AXSVEWJNSDDSAX-JTQLQIEISA-N. The full InChI is InChI=1S/C15H18N4O4/c1-10(23-13(20)3-2-8-18-15(17)22)14(21)19-12-6-4-11(9-16)5-7-12/h4-7,10H,2-3,8H2,1H3,(H,19,21)(H3,17,18,22)/t10-/m0/s1.
What are the key properties of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)butanoate?
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)butanoate has a molecular weight of 318.33 g/mol, XLogP of 0.88, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)butanoate is sourced from PubChem (CID 52532702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).