2-[[3-(2-aminoazepan-1-yl)benzoyl]amino]acetic acid

C15H21N3O3 — CID 57025647

IUPAC2-[[3-(2-aminoazepan-1-yl)benzoyl]amino]acetic acid
SMILESNC1CCCCCN1c1cccc(C(=O)NCC(=O)O)c1
InChIInChI=1S/C15H21N3O3/c16-13-7-2-1-3-8-18(13)12-6-4-5-11(9-12)15(21)17-10-14(19)20/h4-6,9,13H,1-3,7-8,10,16H2,(H,17,21)(H,19,20)
InChIKeyXIHITFNPSLJJTE-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.17
Rot. Bonds4

About 2-[[3-(2-aminoazepan-1-yl)benzoyl]amino]acetic acid

2-[[3-(2-aminoazepan-1-yl)benzoyl]amino]acetic acid (PubChem CID 57025647) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-[[3-(2-aminoazepan-1-yl)benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3-(2-aminoazepan-1-yl)benzoyl]amino]acetic acid
PubChem CID57025647
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name2-[[3-(2-aminoazepan-1-yl)benzoyl]amino]acetic acid
SMILESNC1CCCCCN1c1cccc(C(=O)NCC(=O)O)c1
InChIInChI=1S/C15H21N3O3/c16-13-7-2-1-3-8-18(13)12-6-4-5-11(9-12)15(21)17-10-14(19)20/h4-6,9,13H,1-3,7-8,10,16H2,(H,17,21)(H,19,20)
InChIKeyXIHITFNPSLJJTE-UHFFFAOYSA-N
XLogP1.17
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-aminoazepan-1-yl)benzoyl]amino]acetic acid?
The IUPAC name of 2-[[3-(2-aminoazepan-1-yl)benzoyl]amino]acetic acid (CID 57025647) is 2-[[3-(2-aminoazepan-1-yl)benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[3-(2-aminoazepan-1-yl)benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[3-(2-aminoazepan-1-yl)benzoyl]amino]acetic acid is NC1CCCCCN1c1cccc(C(=O)NCC(=O)O)c1.
What is the InChIKey of 2-[[3-(2-aminoazepan-1-yl)benzoyl]amino]acetic acid?
The InChIKey is XIHITFNPSLJJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c16-13-7-2-1-3-8-18(13)12-6-4-5-11(9-12)15(21)17-10-14(19)20/h4-6,9,13H,1-3,7-8,10,16H2,(H,17,21)(H,19,20).
What are the key properties of 2-[[3-(2-aminoazepan-1-yl)benzoyl]amino]acetic acid?
2-[[3-(2-aminoazepan-1-yl)benzoyl]amino]acetic acid has a molecular weight of 291.35 g/mol, XLogP of 1.17, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-aminoazepan-1-yl)benzoyl]amino]acetic acid is sourced from PubChem (CID 57025647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).