[(3R,4S,5R)-3,4-dihydroxy-2-oxo-5-(phenylmethoxycarbonylamino)hexyl] phosphate

C14H18NO9P-2 — CID 135057897

IUPAC[(3R,4S,5R)-3,4-dihydroxy-2-oxo-5-(phenylmethoxycarbonylamino)hexyl] phosphate
SMILESC[C@@H](NC(=O)OCc1ccccc1)[C@H](O)[C@@H](O)C(=O)COP(=O)([O-])[O-]
InChIInChI=1S/C14H20NO9P/c1-9(12(17)13(18)11(16)8-24-25(20,21)22)15-14(19)23-7-10-5-3-2-4-6-10/h2-6,9,12-13,17-18H,7-8H2,1H3,(H,15,19)(H2,20,21,22)/p-2/t9-,12+,13+/m1/s1
InChIKeyQWJUOZUIINVBPO-ICCXJUOJSA-L
MW375.27 g/mol
LogP-1.56
Rot. Bonds9

About [(3R,4S,5R)-3,4-dihydroxy-2-oxo-5-(phenylmethoxycarbonylamino)hexyl] phosphate

[(3R,4S,5R)-3,4-dihydroxy-2-oxo-5-(phenylmethoxycarbonylamino)hexyl] phosphate (PubChem CID 135057897) has the molecular formula C14H18NO9P-2 and a molecular weight of 375.27 g/mol. Its IUPAC name is [(3R,4S,5R)-3,4-dihydroxy-2-oxo-5-(phenylmethoxycarbonylamino)hexyl] phosphate.

Molecular Properties

Compound Name[(3R,4S,5R)-3,4-dihydroxy-2-oxo-5-(phenylmethoxycarbonylamino)hexyl] phosphate
PubChem CID135057897
Molecular FormulaC14H18NO9P-2
Molecular Weight375.27 g/mol
Exact Mass375.07
IUPAC Name[(3R,4S,5R)-3,4-dihydroxy-2-oxo-5-(phenylmethoxycarbonylamino)hexyl] phosphate
SMILESC[C@@H](NC(=O)OCc1ccccc1)[C@H](O)[C@@H](O)C(=O)COP(=O)([O-])[O-]
InChIInChI=1S/C14H20NO9P/c1-9(12(17)13(18)11(16)8-24-25(20,21)22)15-14(19)23-7-10-5-3-2-4-6-10/h2-6,9,12-13,17-18H,7-8H2,1H3,(H,15,19)(H2,20,21,22)/p-2/t9-,12+,13+/m1/s1
InChIKeyQWJUOZUIINVBPO-ICCXJUOJSA-L
XLogP-1.56
TPSA168.28 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.27
LogP ≤ 5-1.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R,3S)-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate
CID 56634953
benzyl N-(3-methylbutan-2-yl)carbamate;ethane
CID 145481818
benzyl N-(3-hydroxy-5-methylhexan-2-yl)carbamate
CID 20577893
phenylmethoxycarbonylaminomethyl phosphate
CID 20975300
triphenyl-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]phosphanium
CID 57338291
benzyl N-[1-(4-chlorophenyl)-1-hydroxypropan-2-yl]carbamate
CID 67105648
[2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphonic acid
CID 12524618
[(3R,4R,5R)-3,4,5-trihydroxy-2-oxohexyl] phosphate
CID 25245598
benzyl N-[3-[(2-hydroxybenzoyl)amino]butan-2-yl]carbamate
CID 67174902
2-(phenylmethoxycarbonylamino)propanoate
CID 4115530
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
(2-amino-2-oxoethyl) (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 15612755

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R)-3,4-dihydroxy-2-oxo-5-(phenylmethoxycarbonylamino)hexyl] phosphate?
The IUPAC name of [(3R,4S,5R)-3,4-dihydroxy-2-oxo-5-(phenylmethoxycarbonylamino)hexyl] phosphate (CID 135057897) is [(3R,4S,5R)-3,4-dihydroxy-2-oxo-5-(phenylmethoxycarbonylamino)hexyl] phosphate.
What is the SMILES notation for [(3R,4S,5R)-3,4-dihydroxy-2-oxo-5-(phenylmethoxycarbonylamino)hexyl] phosphate?
The canonical SMILES for [(3R,4S,5R)-3,4-dihydroxy-2-oxo-5-(phenylmethoxycarbonylamino)hexyl] phosphate is C[C@@H](NC(=O)OCc1ccccc1)[C@H](O)[C@@H](O)C(=O)COP(=O)([O-])[O-].
What is the InChIKey of [(3R,4S,5R)-3,4-dihydroxy-2-oxo-5-(phenylmethoxycarbonylamino)hexyl] phosphate?
The InChIKey is QWJUOZUIINVBPO-ICCXJUOJSA-L. The full InChI is InChI=1S/C14H20NO9P/c1-9(12(17)13(18)11(16)8-24-25(20,21)22)15-14(19)23-7-10-5-3-2-4-6-10/h2-6,9,12-13,17-18H,7-8H2,1H3,(H,15,19)(H2,20,21,22)/p-2/t9-,12+,13+/m1/s1.
What are the key properties of [(3R,4S,5R)-3,4-dihydroxy-2-oxo-5-(phenylmethoxycarbonylamino)hexyl] phosphate?
[(3R,4S,5R)-3,4-dihydroxy-2-oxo-5-(phenylmethoxycarbonylamino)hexyl] phosphate has a molecular weight of 375.27 g/mol, XLogP of -1.56, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R)-3,4-dihydroxy-2-oxo-5-(phenylmethoxycarbonylamino)hexyl] phosphate is sourced from PubChem (CID 135057897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).