amino-(1-phenyl-3-phosphonooxybutan-2-yl)carbamic acid

C11H17N2O6P — CID 154073361

IUPACamino-(1-phenyl-3-phosphonooxybutan-2-yl)carbamic acid
SMILESCC(OP(=O)(O)O)C(Cc1ccccc1)N(N)C(=O)O
InChIInChI=1S/C11H17N2O6P/c1-8(19-20(16,17)18)10(13(12)11(14)15)7-9-5-3-2-4-6-9/h2-6,8,10H,7,12H2,1H3,(H,14,15)(H2,16,17,18)
InChIKeyGIDVRPDAMDBYRZ-UHFFFAOYSA-N
MW304.24 g/mol
LogP0.95
Rot. Bonds6

About amino-(1-phenyl-3-phosphonooxybutan-2-yl)carbamic acid

amino-(1-phenyl-3-phosphonooxybutan-2-yl)carbamic acid (PubChem CID 154073361) has the molecular formula C11H17N2O6P and a molecular weight of 304.24 g/mol. Its IUPAC name is amino-(1-phenyl-3-phosphonooxybutan-2-yl)carbamic acid.

Molecular Properties

Compound Nameamino-(1-phenyl-3-phosphonooxybutan-2-yl)carbamic acid
PubChem CID154073361
Molecular FormulaC11H17N2O6P
Molecular Weight304.24 g/mol
Exact Mass304.08
IUPAC Nameamino-(1-phenyl-3-phosphonooxybutan-2-yl)carbamic acid
SMILESCC(OP(=O)(O)O)C(Cc1ccccc1)N(N)C(=O)O
InChIInChI=1S/C11H17N2O6P/c1-8(19-20(16,17)18)10(13(12)11(14)15)7-9-5-3-2-4-6-9/h2-6,8,10H,7,12H2,1H3,(H,14,15)(H2,16,17,18)
InChIKeyGIDVRPDAMDBYRZ-UHFFFAOYSA-N
XLogP0.95
TPSA133.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.24
LogP ≤ 50.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

amino N-(1-phenyl-3-phosphonooxybutan-2-yl)carbamate
CID 140615775
(2R)-1-phenylpropan-2-amine;phosphoric acid
CID 76961595
(3R)-2,3-dimethyl-4-phenylbutanamide
CID 140571501
(2S)-2-amino-3-phenylpropanoic acid;phosphoric acid
CID 69256831
2-deuterio-2-methyl-3-phenylpropanoic acid
CID 164888820
ethyl 3-methyl-2-oxo-4-phenylbutanoate
CID 18370268
methyl (2S)-2-amino-3-phenylpropanoate;phosphoric acid
CID 67831434
3-[hydroxy(1-phenylpropan-2-yl)phosphoryl]-2-phenylpropanoic acid
CID 140995266
(2-methyl-3-phenylpropanoyl) 2-methyl-3-phenylpropanoate
CID 170643388
3-amino-5-benzyl-2-methyl-4-oxo-6-phosphonohexanoic acid
CID 70093301
methyl (2R,3R)-2,3-dimethyl-4-phenylbutanoate
CID 170849387
(2R)-2-[benzyl(methyl)amino]-3-phenylpropanoic acid
CID 825996

Frequently Asked Questions

What is the IUPAC name of amino-(1-phenyl-3-phosphonooxybutan-2-yl)carbamic acid?
The IUPAC name of amino-(1-phenyl-3-phosphonooxybutan-2-yl)carbamic acid (CID 154073361) is amino-(1-phenyl-3-phosphonooxybutan-2-yl)carbamic acid.
What is the SMILES notation for amino-(1-phenyl-3-phosphonooxybutan-2-yl)carbamic acid?
The canonical SMILES for amino-(1-phenyl-3-phosphonooxybutan-2-yl)carbamic acid is CC(OP(=O)(O)O)C(Cc1ccccc1)N(N)C(=O)O.
What is the InChIKey of amino-(1-phenyl-3-phosphonooxybutan-2-yl)carbamic acid?
The InChIKey is GIDVRPDAMDBYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N2O6P/c1-8(19-20(16,17)18)10(13(12)11(14)15)7-9-5-3-2-4-6-9/h2-6,8,10H,7,12H2,1H3,(H,14,15)(H2,16,17,18).
What are the key properties of amino-(1-phenyl-3-phosphonooxybutan-2-yl)carbamic acid?
amino-(1-phenyl-3-phosphonooxybutan-2-yl)carbamic acid has a molecular weight of 304.24 g/mol, XLogP of 0.95, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for amino-(1-phenyl-3-phosphonooxybutan-2-yl)carbamic acid is sourced from PubChem (CID 154073361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).