[1-[[hydroxy(propan-2-yloxy)phosphoryl]carbonyl-propan-2-ylamino]-3-[(4-phenoxyphenyl)sulfonylamino]propan-2-yl]carbamic acid

C23H32N3O9PS — CID 87126912

IUPAC[1-[[hydroxy(propan-2-yloxy)phosphoryl]carbonyl-propan-2-ylamino]-3-[(4-phenoxyphenyl)sulfonylamino]propan-2-yl]carbamic acid
SMILESCC(C)OP(=O)(O)C(=O)N(CC(CNS(=O)(=O)c1ccc(Oc2ccccc2)cc1)NC(=O)O)C(C)C
InChIInChI=1S/C23H32N3O9PS/c1-16(2)26(23(29)36(30,31)35-17(3)4)15-18(25-22(27)28)14-24-37(32,33)21-12-10-20(11-13-21)34-19-8-6-5-7-9-19/h5-13,16-18,24-25H,14-15H2,1-4H3,(H,27,28)(H,30,31)
InChIKeyMWPVVHLUNHQMFH-UHFFFAOYSA-N
MW557.56 g/mol
LogP3.83
Rot. Bonds13

About [1-[[hydroxy(propan-2-yloxy)phosphoryl]carbonyl-propan-2-ylamino]-3-[(4-phenoxyphenyl)sulfonylamino]propan-2-yl]carbamic acid

[1-[[hydroxy(propan-2-yloxy)phosphoryl]carbonyl-propan-2-ylamino]-3-[(4-phenoxyphenyl)sulfonylamino]propan-2-yl]carbamic acid (PubChem CID 87126912) has the molecular formula C23H32N3O9PS and a molecular weight of 557.56 g/mol. Its IUPAC name is [1-[[hydroxy(propan-2-yloxy)phosphoryl]carbonyl-propan-2-ylamino]-3-[(4-phenoxyphenyl)sulfonylamino]propan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[[hydroxy(propan-2-yloxy)phosphoryl]carbonyl-propan-2-ylamino]-3-[(4-phenoxyphenyl)sulfonylamino]propan-2-yl]carbamic acid
PubChem CID87126912
Molecular FormulaC23H32N3O9PS
Molecular Weight557.56 g/mol
Exact Mass557.16
IUPAC Name[1-[[hydroxy(propan-2-yloxy)phosphoryl]carbonyl-propan-2-ylamino]-3-[(4-phenoxyphenyl)sulfonylamino]propan-2-yl]carbamic acid
SMILESCC(C)OP(=O)(O)C(=O)N(CC(CNS(=O)(=O)c1ccc(Oc2ccccc2)cc1)NC(=O)O)C(C)C
InChIInChI=1S/C23H32N3O9PS/c1-16(2)26(23(29)36(30,31)35-17(3)4)15-18(25-22(27)28)14-24-37(32,33)21-12-10-20(11-13-21)34-19-8-6-5-7-9-19/h5-13,16-18,24-25H,14-15H2,1-4H3,(H,27,28)(H,30,31)
InChIKeyMWPVVHLUNHQMFH-UHFFFAOYSA-N
XLogP3.83
TPSA171.57 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.56
LogP ≤ 53.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-di(propan-2-yloxy)phosphoryl-N-[(2S)-2-[methyl(phenylmethoxy)amino]-3-[(4-phenoxyphenyl)sulfonylamino]propyl]formamide
CID 87126886
[(2R)-2-amino-3-[(4-phenoxyphenyl)sulfonylamino]propyl]carbamoylphosphonic acid
CID 46865260
ethoxy-[ethyl-[6-[(4-phenoxyphenyl)sulfonylamino]hexyl]carbamoyl]phosphinic acid
CID 87127080
2-[2-[(4-phenoxyphenyl)sulfonylamino]ethylamino]ethylcarbamoylphosphonic acid
CID 46865154
3-[(4-phenoxyphenyl)sulfonylamino]pentan-3-ylphosphonic acid
CID 70104609
2-[[4-[4-(carboxymethylsulfamoyl)phenoxy]phenyl]sulfonylamino]acetic acid
CID 169487948
3-[(4-methoxyphenyl)sulfonylamino]-2-methylpropanoic acid
CID 54144139
N-[(2R)-2-(furan-2-yl)-2-(4-methylphenyl)sulfonylethyl]-4-phenoxybenzenesulfonamide
CID 41193070
N-[(2S)-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropyl]-4-phenoxybenzenesulfonamide
CID 69367910
3-phenoxy-N-[4-(propan-2-ylsulfamoyl)phenyl]benzamide
CID 8752814
2-[4-(benzylsulfamoyl)phenoxy]-N-(4-phenoxyphenyl)acetamide
CID 126204320
5-[(4-methoxyphenyl)sulfonylamino]-4-methylpentanoic acid
CID 82683360

Frequently Asked Questions

What is the IUPAC name of [1-[[hydroxy(propan-2-yloxy)phosphoryl]carbonyl-propan-2-ylamino]-3-[(4-phenoxyphenyl)sulfonylamino]propan-2-yl]carbamic acid?
The IUPAC name of [1-[[hydroxy(propan-2-yloxy)phosphoryl]carbonyl-propan-2-ylamino]-3-[(4-phenoxyphenyl)sulfonylamino]propan-2-yl]carbamic acid (CID 87126912) is [1-[[hydroxy(propan-2-yloxy)phosphoryl]carbonyl-propan-2-ylamino]-3-[(4-phenoxyphenyl)sulfonylamino]propan-2-yl]carbamic acid.
What is the SMILES notation for [1-[[hydroxy(propan-2-yloxy)phosphoryl]carbonyl-propan-2-ylamino]-3-[(4-phenoxyphenyl)sulfonylamino]propan-2-yl]carbamic acid?
The canonical SMILES for [1-[[hydroxy(propan-2-yloxy)phosphoryl]carbonyl-propan-2-ylamino]-3-[(4-phenoxyphenyl)sulfonylamino]propan-2-yl]carbamic acid is CC(C)OP(=O)(O)C(=O)N(CC(CNS(=O)(=O)c1ccc(Oc2ccccc2)cc1)NC(=O)O)C(C)C.
What is the InChIKey of [1-[[hydroxy(propan-2-yloxy)phosphoryl]carbonyl-propan-2-ylamino]-3-[(4-phenoxyphenyl)sulfonylamino]propan-2-yl]carbamic acid?
The InChIKey is MWPVVHLUNHQMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N3O9PS/c1-16(2)26(23(29)36(30,31)35-17(3)4)15-18(25-22(27)28)14-24-37(32,33)21-12-10-20(11-13-21)34-19-8-6-5-7-9-19/h5-13,16-18,24-25H,14-15H2,1-4H3,(H,27,28)(H,30,31).
What are the key properties of [1-[[hydroxy(propan-2-yloxy)phosphoryl]carbonyl-propan-2-ylamino]-3-[(4-phenoxyphenyl)sulfonylamino]propan-2-yl]carbamic acid?
[1-[[hydroxy(propan-2-yloxy)phosphoryl]carbonyl-propan-2-ylamino]-3-[(4-phenoxyphenyl)sulfonylamino]propan-2-yl]carbamic acid has a molecular weight of 557.56 g/mol, XLogP of 3.83, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[hydroxy(propan-2-yloxy)phosphoryl]carbonyl-propan-2-ylamino]-3-[(4-phenoxyphenyl)sulfonylamino]propan-2-yl]carbamic acid is sourced from PubChem (CID 87126912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).