2-[4-[[2-[(3-bromobenzoyl)amino]acetyl]amino]oxan-4-yl]acetic acid

C16H19BrN2O5 — CID 120521496

IUPAC2-[4-[[2-[(3-bromobenzoyl)amino]acetyl]amino]oxan-4-yl]acetic acid
SMILESO=C(O)CC1(NC(=O)CNC(=O)c2cccc(Br)c2)CCOCC1
InChIInChI=1S/C16H19BrN2O5/c17-12-3-1-2-11(8-12)15(23)18-10-13(20)19-16(9-14(21)22)4-6-24-7-5-16/h1-3,8H,4-7,9-10H2,(H,18,23)(H,19,20)(H,21,22)
InChIKeyRFOMGROWEULIIM-UHFFFAOYSA-N
MW399.24 g/mol
LogP1.32
Rot. Bonds6

About 2-[4-[[2-[(3-bromobenzoyl)amino]acetyl]amino]oxan-4-yl]acetic acid

2-[4-[[2-[(3-bromobenzoyl)amino]acetyl]amino]oxan-4-yl]acetic acid (PubChem CID 120521496) has the molecular formula C16H19BrN2O5 and a molecular weight of 399.24 g/mol. Its IUPAC name is 2-[4-[[2-[(3-bromobenzoyl)amino]acetyl]amino]oxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-[(3-bromobenzoyl)amino]acetyl]amino]oxan-4-yl]acetic acid
PubChem CID120521496
Molecular FormulaC16H19BrN2O5
Molecular Weight399.24 g/mol
Exact Mass398.05
IUPAC Name2-[4-[[2-[(3-bromobenzoyl)amino]acetyl]amino]oxan-4-yl]acetic acid
SMILESO=C(O)CC1(NC(=O)CNC(=O)c2cccc(Br)c2)CCOCC1
InChIInChI=1S/C16H19BrN2O5/c17-12-3-1-2-11(8-12)15(23)18-10-13(20)19-16(9-14(21)22)4-6-24-7-5-16/h1-3,8H,4-7,9-10H2,(H,18,23)(H,19,20)(H,21,22)
InChIKeyRFOMGROWEULIIM-UHFFFAOYSA-N
XLogP1.32
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.24
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[[1-(aminomethyl)cyclopentyl]amino]-2-oxoethyl]-3-bromobenzamide;hydrochloride
CID 119565780
3-bromo-N-[2-[(3-hydroxyoxolan-3-yl)methylamino]-2-oxoethyl]benzamide
CID 103848664
2-[4-[3-(naphthalene-2-carbonylamino)propanoylamino]oxan-4-yl]acetic acid
CID 119214636
2-[4-[(3-nitrobenzoyl)amino]oxan-4-yl]acetic acid
CID 119214767
3-bromo-N-[2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl]benzamide
CID 18150703
2-[4-[(3,4-diethoxybenzoyl)amino]oxan-4-yl]acetic acid
CID 119214727
2-[4-[[3-(furan-2-carbonylamino)benzoyl]amino]oxan-4-yl]acetic acid
CID 119214756
2-[4-[[3-(pyridine-3-carbonylamino)benzoyl]amino]oxan-4-yl]acetic acid
CID 120521473
3-bromo-N-[2-(2,6-diethylanilino)-2-oxoethyl]benzamide
CID 112997289
2-[4-[(4-ethylbenzoyl)amino]oxan-4-yl]acetic acid
CID 119215520
2-[4-(1,3-benzodioxole-5-carbonylamino)oxan-4-yl]acetic acid
CID 119215665
2-[1-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]cyclobutyl]acetic acid
CID 120521880

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[(3-bromobenzoyl)amino]acetyl]amino]oxan-4-yl]acetic acid?
The IUPAC name of 2-[4-[[2-[(3-bromobenzoyl)amino]acetyl]amino]oxan-4-yl]acetic acid (CID 120521496) is 2-[4-[[2-[(3-bromobenzoyl)amino]acetyl]amino]oxan-4-yl]acetic acid.
What is the SMILES notation for 2-[4-[[2-[(3-bromobenzoyl)amino]acetyl]amino]oxan-4-yl]acetic acid?
The canonical SMILES for 2-[4-[[2-[(3-bromobenzoyl)amino]acetyl]amino]oxan-4-yl]acetic acid is O=C(O)CC1(NC(=O)CNC(=O)c2cccc(Br)c2)CCOCC1.
What is the InChIKey of 2-[4-[[2-[(3-bromobenzoyl)amino]acetyl]amino]oxan-4-yl]acetic acid?
The InChIKey is RFOMGROWEULIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O5/c17-12-3-1-2-11(8-12)15(23)18-10-13(20)19-16(9-14(21)22)4-6-24-7-5-16/h1-3,8H,4-7,9-10H2,(H,18,23)(H,19,20)(H,21,22).
What are the key properties of 2-[4-[[2-[(3-bromobenzoyl)amino]acetyl]amino]oxan-4-yl]acetic acid?
2-[4-[[2-[(3-bromobenzoyl)amino]acetyl]amino]oxan-4-yl]acetic acid has a molecular weight of 399.24 g/mol, XLogP of 1.32, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[(3-bromobenzoyl)amino]acetyl]amino]oxan-4-yl]acetic acid is sourced from PubChem (CID 120521496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).