2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid

C16H19N3O5 — CID 3634442

IUPAC2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid
SMILESNC(Cc1c[nH]c2ccccc12)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C16H19N3O5/c17-11(7-9-8-18-12-4-2-1-3-10(9)12)15(22)19-13(16(23)24)5-6-14(20)21/h1-4,8,11,13,18H,5-7,17H2,(H,19,22)(H,20,21)(H,23,24)
InChIKeyPWIQCLSQVQBOQV-UHFFFAOYSA-N
MW333.34 g/mol
LogP0.47
Rot. Bonds8

About 2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid

2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid (PubChem CID 3634442) has the molecular formula C16H19N3O5 and a molecular weight of 333.34 g/mol. Its IUPAC name is 2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid
PubChem CID3634442
Molecular FormulaC16H19N3O5
Molecular Weight333.34 g/mol
Exact Mass333.13
IUPAC Name2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid
SMILESNC(Cc1c[nH]c2ccccc12)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C16H19N3O5/c17-11(7-9-8-18-12-4-2-1-3-10(9)12)15(22)19-13(16(23)24)5-6-14(20)21/h1-4,8,11,13,18H,5-7,17H2,(H,19,22)(H,20,21)(H,23,24)
InChIKeyPWIQCLSQVQBOQV-UHFFFAOYSA-N
XLogP0.47
TPSA145.51 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 50.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid (CID 3634442) is 2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid is NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid?
The InChIKey is PWIQCLSQVQBOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O5/c17-11(7-9-8-18-12-4-2-1-3-10(9)12)15(22)19-13(16(23)24)5-6-14(20)21/h1-4,8,11,13,18H,5-7,17H2,(H,19,22)(H,20,21)(H,23,24).
What are the key properties of 2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid?
2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid has a molecular weight of 333.34 g/mol, XLogP of 0.47, 8 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid is sourced from PubChem (CID 3634442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).