[(2S,3S)-4-hydroxy-3-(3-perylen-3-ylpropanoylamino)butan-2-yl] dihydrogen phosphate

C27H26NO6P — CID 102523285

IUPAC[(2S,3S)-4-hydroxy-3-(3-perylen-3-ylpropanoylamino)butan-2-yl] dihydrogen phosphate
SMILESC[C@H](OP(=O)(O)O)[C@H](CO)NC(=O)CCc1ccc2c3cccc4cccc(c5cccc1c52)c43
InChIInChI=1S/C27H26NO6P/c1-16(34-35(31,32)33)24(15-29)28-25(30)14-12-17-11-13-23-21-9-3-6-18-5-2-8-20(26(18)21)22-10-4-7-19(17)27(22)23/h2-11,13,16,24,29H,12,14-15H2,1H3,(H,28,30)(H2,31,32,33)/t16-,24-/m0/s1
InChIKeyPZIIBEKYMGHFBT-FYSMJZIKSA-N
MW491.48 g/mol
LogP4.64
Rot. Bonds8

About [(2S,3S)-4-hydroxy-3-(3-perylen-3-ylpropanoylamino)butan-2-yl] dihydrogen phosphate

[(2S,3S)-4-hydroxy-3-(3-perylen-3-ylpropanoylamino)butan-2-yl] dihydrogen phosphate (PubChem CID 102523285) has the molecular formula C27H26NO6P and a molecular weight of 491.48 g/mol. Its IUPAC name is [(2S,3S)-4-hydroxy-3-(3-perylen-3-ylpropanoylamino)butan-2-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2S,3S)-4-hydroxy-3-(3-perylen-3-ylpropanoylamino)butan-2-yl] dihydrogen phosphate
PubChem CID102523285
Molecular FormulaC27H26NO6P
Molecular Weight491.48 g/mol
Exact Mass491.15
IUPAC Name[(2S,3S)-4-hydroxy-3-(3-perylen-3-ylpropanoylamino)butan-2-yl] dihydrogen phosphate
SMILESC[C@H](OP(=O)(O)O)[C@H](CO)NC(=O)CCc1ccc2c3cccc4cccc(c5cccc1c52)c43
InChIInChI=1S/C27H26NO6P/c1-16(34-35(31,32)33)24(15-29)28-25(30)14-12-17-11-13-23-21-9-3-6-18-5-2-8-20(26(18)21)22-10-4-7-19(17)27(22)23/h2-11,13,16,24,29H,12,14-15H2,1H3,(H,28,30)(H2,31,32,33)/t16-,24-/m0/s1
InChIKeyPZIIBEKYMGHFBT-FYSMJZIKSA-N
XLogP4.64
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.48
LogP ≤ 54.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3-perylen-3-ylpropanamide
CID 149172575
N-(1,3-dihydroxypropan-2-yl)-5-pyren-1-ylpentanamide
CID 155346566
N-[1-(2-methoxyphenyl)ethyl]-3-naphthalen-1-ylpropanamide
CID 133184843
2-methylpropyl perylen-3-ylmethyl carbonate;perylen-3-ylmethanol
CID 167564954
13-perylen-3-yltridecanoic acid
CID 71347967
N-(1-hydroxy-3-methylbutan-2-yl)-2-naphthalen-1-ylacetamide
CID 79252551
methyl 4-(9,10-dibromoperylen-3-yl)butanoate
CID 155206199
N-propan-2-yl-2-pyren-1-ylacetamide
CID 59310583
3-(2-aminophenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]propanamide
CID 107273207
(2,5-dioxopyrrolidin-1-yl) 4-perylen-3-ylbutanoate
CID 71374516
N-[(2S)-1-(benzylamino)-3-hydroxy-1-oxopropan-2-yl]-4-pyren-1-ylbutanamide
CID 6723013
phenyl 2-perylen-3-ylacetate
CID 170943266

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-4-hydroxy-3-(3-perylen-3-ylpropanoylamino)butan-2-yl] dihydrogen phosphate?
The IUPAC name of [(2S,3S)-4-hydroxy-3-(3-perylen-3-ylpropanoylamino)butan-2-yl] dihydrogen phosphate (CID 102523285) is [(2S,3S)-4-hydroxy-3-(3-perylen-3-ylpropanoylamino)butan-2-yl] dihydrogen phosphate.
What is the SMILES notation for [(2S,3S)-4-hydroxy-3-(3-perylen-3-ylpropanoylamino)butan-2-yl] dihydrogen phosphate?
The canonical SMILES for [(2S,3S)-4-hydroxy-3-(3-perylen-3-ylpropanoylamino)butan-2-yl] dihydrogen phosphate is C[C@H](OP(=O)(O)O)[C@H](CO)NC(=O)CCc1ccc2c3cccc4cccc(c5cccc1c52)c43.
What is the InChIKey of [(2S,3S)-4-hydroxy-3-(3-perylen-3-ylpropanoylamino)butan-2-yl] dihydrogen phosphate?
The InChIKey is PZIIBEKYMGHFBT-FYSMJZIKSA-N. The full InChI is InChI=1S/C27H26NO6P/c1-16(34-35(31,32)33)24(15-29)28-25(30)14-12-17-11-13-23-21-9-3-6-18-5-2-8-20(26(18)21)22-10-4-7-19(17)27(22)23/h2-11,13,16,24,29H,12,14-15H2,1H3,(H,28,30)(H2,31,32,33)/t16-,24-/m0/s1.
What are the key properties of [(2S,3S)-4-hydroxy-3-(3-perylen-3-ylpropanoylamino)butan-2-yl] dihydrogen phosphate?
[(2S,3S)-4-hydroxy-3-(3-perylen-3-ylpropanoylamino)butan-2-yl] dihydrogen phosphate has a molecular weight of 491.48 g/mol, XLogP of 4.64, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-4-hydroxy-3-(3-perylen-3-ylpropanoylamino)butan-2-yl] dihydrogen phosphate is sourced from PubChem (CID 102523285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).