3-[1-[2-(carbamoylamino)-2-oxoethyl]indol-3-yl]propanoic acid

C14H15N3O4 — CID 28600029

IUPAC3-[1-[2-(carbamoylamino)-2-oxoethyl]indol-3-yl]propanoic acid
SMILESNC(=O)NC(=O)Cn1cc(CCC(=O)O)c2ccccc21
InChIInChI=1S/C14H15N3O4/c15-14(21)16-12(18)8-17-7-9(5-6-13(19)20)10-3-1-2-4-11(10)17/h1-4,7H,5-6,8H2,(H,19,20)(H3,15,16,18,21)
InChIKeyYJRUBNLMUXLAET-UHFFFAOYSA-N
MW289.29 g/mol
LogP0.85
Rot. Bonds5

About 3-[1-[2-(carbamoylamino)-2-oxoethyl]indol-3-yl]propanoic acid

3-[1-[2-(carbamoylamino)-2-oxoethyl]indol-3-yl]propanoic acid (PubChem CID 28600029) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is 3-[1-[2-(carbamoylamino)-2-oxoethyl]indol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[2-(carbamoylamino)-2-oxoethyl]indol-3-yl]propanoic acid
PubChem CID28600029
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name3-[1-[2-(carbamoylamino)-2-oxoethyl]indol-3-yl]propanoic acid
SMILESNC(=O)NC(=O)Cn1cc(CCC(=O)O)c2ccccc21
InChIInChI=1S/C14H15N3O4/c15-14(21)16-12(18)8-17-7-9(5-6-13(19)20)10-3-1-2-4-11(10)17/h1-4,7H,5-6,8H2,(H,19,20)(H3,15,16,18,21)
InChIKeyYJRUBNLMUXLAET-UHFFFAOYSA-N
XLogP0.85
TPSA114.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(carbamoylamino)-2-oxoethyl]indol-3-yl]propanoic acid?
The IUPAC name of 3-[1-[2-(carbamoylamino)-2-oxoethyl]indol-3-yl]propanoic acid (CID 28600029) is 3-[1-[2-(carbamoylamino)-2-oxoethyl]indol-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-[2-(carbamoylamino)-2-oxoethyl]indol-3-yl]propanoic acid?
The canonical SMILES for 3-[1-[2-(carbamoylamino)-2-oxoethyl]indol-3-yl]propanoic acid is NC(=O)NC(=O)Cn1cc(CCC(=O)O)c2ccccc21.
What is the InChIKey of 3-[1-[2-(carbamoylamino)-2-oxoethyl]indol-3-yl]propanoic acid?
The InChIKey is YJRUBNLMUXLAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c15-14(21)16-12(18)8-17-7-9(5-6-13(19)20)10-3-1-2-4-11(10)17/h1-4,7H,5-6,8H2,(H,19,20)(H3,15,16,18,21).
What are the key properties of 3-[1-[2-(carbamoylamino)-2-oxoethyl]indol-3-yl]propanoic acid?
3-[1-[2-(carbamoylamino)-2-oxoethyl]indol-3-yl]propanoic acid has a molecular weight of 289.29 g/mol, XLogP of 0.85, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(carbamoylamino)-2-oxoethyl]indol-3-yl]propanoic acid is sourced from PubChem (CID 28600029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).