2-[4-[(2-hydroxy-3-methoxypropyl)-methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid

C13H25N3O5 — CID 62824683

IUPAC2-[4-[(2-hydroxy-3-methoxypropyl)-methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid
SMILESCOCC(O)CN(C)C(=O)N1CCCN(CC(=O)O)CC1
InChIInChI=1S/C13H25N3O5/c1-14(8-11(17)10-21-2)13(20)16-5-3-4-15(6-7-16)9-12(18)19/h11,17H,3-10H2,1-2H3,(H,18,19)
InChIKeyNMPSBWFDSGESFM-UHFFFAOYSA-N
MW303.36 g/mol
LogP-0.86
Rot. Bonds6

About 2-[4-[(2-hydroxy-3-methoxypropyl)-methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid

2-[4-[(2-hydroxy-3-methoxypropyl)-methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid (PubChem CID 62824683) has the molecular formula C13H25N3O5 and a molecular weight of 303.36 g/mol. Its IUPAC name is 2-[4-[(2-hydroxy-3-methoxypropyl)-methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2-hydroxy-3-methoxypropyl)-methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid
PubChem CID62824683
Molecular FormulaC13H25N3O5
Molecular Weight303.36 g/mol
Exact Mass303.18
IUPAC Name2-[4-[(2-hydroxy-3-methoxypropyl)-methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid
SMILESCOCC(O)CN(C)C(=O)N1CCCN(CC(=O)O)CC1
InChIInChI=1S/C13H25N3O5/c1-14(8-11(17)10-21-2)13(20)16-5-3-4-15(6-7-16)9-12(18)19/h11,17H,3-10H2,1-2H3,(H,18,19)
InChIKeyNMPSBWFDSGESFM-UHFFFAOYSA-N
XLogP-0.86
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 5-0.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-hydroxy-3-methoxypropyl)-methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-[(2-hydroxy-3-methoxypropyl)-methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid (CID 62824683) is 2-[4-[(2-hydroxy-3-methoxypropyl)-methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(2-hydroxy-3-methoxypropyl)-methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(2-hydroxy-3-methoxypropyl)-methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid is COCC(O)CN(C)C(=O)N1CCCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-[(2-hydroxy-3-methoxypropyl)-methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid?
The InChIKey is NMPSBWFDSGESFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O5/c1-14(8-11(17)10-21-2)13(20)16-5-3-4-15(6-7-16)9-12(18)19/h11,17H,3-10H2,1-2H3,(H,18,19).
What are the key properties of 2-[4-[(2-hydroxy-3-methoxypropyl)-methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid?
2-[4-[(2-hydroxy-3-methoxypropyl)-methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid has a molecular weight of 303.36 g/mol, XLogP of -0.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-hydroxy-3-methoxypropyl)-methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 62824683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).