[(2S)-3-[4-[4-[3-(hydroxyamino)-3-oxopropyl]phenoxy]phenyl]-1-morpholin-4-yl-1-oxopropan-2-yl]azanium

C22H28N3O5+ — CID 143421129

IUPAC[(2S)-3-[4-[4-[3-(hydroxyamino)-3-oxopropyl]phenoxy]phenyl]-1-morpholin-4-yl-1-oxopropan-2-yl]azanium
SMILES[NH3+][C@@H](Cc1ccc(Oc2ccc(CCC(=O)NO)cc2)cc1)C(=O)N1CCOCC1
InChIInChI=1S/C22H27N3O5/c23-20(22(27)25-11-13-29-14-12-25)15-17-3-8-19(9-4-17)30-18-6-1-16(2-7-18)5-10-21(26)24-28/h1-4,6-9,20,28H,5,10-15,23H2,(H,24,26)/p+1/t20-/m0/s1
InChIKeyLZWGZCFGSNZFKD-FQEVSTJZSA-O
MW414.48 g/mol
LogP0.93
Rot. Bonds8

About [(2S)-3-[4-[4-[3-(hydroxyamino)-3-oxopropyl]phenoxy]phenyl]-1-morpholin-4-yl-1-oxopropan-2-yl]azanium

[(2S)-3-[4-[4-[3-(hydroxyamino)-3-oxopropyl]phenoxy]phenyl]-1-morpholin-4-yl-1-oxopropan-2-yl]azanium (PubChem CID 143421129) has the molecular formula C22H28N3O5+ and a molecular weight of 414.48 g/mol. Its IUPAC name is [(2S)-3-[4-[4-[3-(hydroxyamino)-3-oxopropyl]phenoxy]phenyl]-1-morpholin-4-yl-1-oxopropan-2-yl]azanium.

Molecular Properties

Compound Name[(2S)-3-[4-[4-[3-(hydroxyamino)-3-oxopropyl]phenoxy]phenyl]-1-morpholin-4-yl-1-oxopropan-2-yl]azanium
PubChem CID143421129
Molecular FormulaC22H28N3O5+
Molecular Weight414.48 g/mol
Exact Mass414.20
IUPAC Name[(2S)-3-[4-[4-[3-(hydroxyamino)-3-oxopropyl]phenoxy]phenyl]-1-morpholin-4-yl-1-oxopropan-2-yl]azanium
SMILES[NH3+][C@@H](Cc1ccc(Oc2ccc(CCC(=O)NO)cc2)cc1)C(=O)N1CCOCC1
InChIInChI=1S/C22H27N3O5/c23-20(22(27)25-11-13-29-14-12-25)15-17-3-8-19(9-4-17)30-18-6-1-16(2-7-18)5-10-21(26)24-28/h1-4,6-9,20,28H,5,10-15,23H2,(H,24,26)/p+1/t20-/m0/s1
InChIKeyLZWGZCFGSNZFKD-FQEVSTJZSA-O
XLogP0.93
TPSA115.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl]azanium
CID 40562536
4-[4-(2-amino-3-morpholin-4-yl-3-oxopropyl)phenoxy]benzamide
CID 25007040
4-[4-(1-morpholin-4-yl-1-oxopropan-2-yl)oxyphenyl]butan-2-one
CID 78767059
3-[4-[4-(2-amino-3-oxo-3-piperazin-1-ylpropyl)phenoxy]phenyl]propanoic acid
CID 24991344
(2S)-2-amino-3-(4-methoxyphenyl)-1-morpholin-4-ylpropan-1-one
CID 54322087
2-[4-(hydroxymethyl)phenoxy]-1-morpholin-4-ylpropan-1-one
CID 43083069
1-morpholin-4-yl-2-(4-phenoxyphenyl)ethanone
CID 110768044
3-[4-(morpholine-4-carbonyl)phenyl]propanoic acid
CID 28760123
(2R)-2-amino-3-[4-(morpholine-4-carbonyloxy)phenyl]propanoic acid
CID 146352445
(2S)-2-amino-3-[4-(morpholine-4-carbonyloxy)phenyl]propanoic acid
CID 141006168
3-(4-methoxyphenyl)-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]propanamide
CID 44892273
2-(4-methoxyphenyl)-N-[(2S)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]acetamide
CID 110285557

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[4-[4-[3-(hydroxyamino)-3-oxopropyl]phenoxy]phenyl]-1-morpholin-4-yl-1-oxopropan-2-yl]azanium?
The IUPAC name of [(2S)-3-[4-[4-[3-(hydroxyamino)-3-oxopropyl]phenoxy]phenyl]-1-morpholin-4-yl-1-oxopropan-2-yl]azanium (CID 143421129) is [(2S)-3-[4-[4-[3-(hydroxyamino)-3-oxopropyl]phenoxy]phenyl]-1-morpholin-4-yl-1-oxopropan-2-yl]azanium.
What is the SMILES notation for [(2S)-3-[4-[4-[3-(hydroxyamino)-3-oxopropyl]phenoxy]phenyl]-1-morpholin-4-yl-1-oxopropan-2-yl]azanium?
The canonical SMILES for [(2S)-3-[4-[4-[3-(hydroxyamino)-3-oxopropyl]phenoxy]phenyl]-1-morpholin-4-yl-1-oxopropan-2-yl]azanium is [NH3+][C@@H](Cc1ccc(Oc2ccc(CCC(=O)NO)cc2)cc1)C(=O)N1CCOCC1.
What is the InChIKey of [(2S)-3-[4-[4-[3-(hydroxyamino)-3-oxopropyl]phenoxy]phenyl]-1-morpholin-4-yl-1-oxopropan-2-yl]azanium?
The InChIKey is LZWGZCFGSNZFKD-FQEVSTJZSA-O. The full InChI is InChI=1S/C22H27N3O5/c23-20(22(27)25-11-13-29-14-12-25)15-17-3-8-19(9-4-17)30-18-6-1-16(2-7-18)5-10-21(26)24-28/h1-4,6-9,20,28H,5,10-15,23H2,(H,24,26)/p+1/t20-/m0/s1.
What are the key properties of [(2S)-3-[4-[4-[3-(hydroxyamino)-3-oxopropyl]phenoxy]phenyl]-1-morpholin-4-yl-1-oxopropan-2-yl]azanium?
[(2S)-3-[4-[4-[3-(hydroxyamino)-3-oxopropyl]phenoxy]phenyl]-1-morpholin-4-yl-1-oxopropan-2-yl]azanium has a molecular weight of 414.48 g/mol, XLogP of 0.93, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[4-[4-[3-(hydroxyamino)-3-oxopropyl]phenoxy]phenyl]-1-morpholin-4-yl-1-oxopropan-2-yl]azanium is sourced from PubChem (CID 143421129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).