(2S)-3-phenyl-2-[(1-phenyl-3-phosphonopropan-2-yl)carbamoylamino]propanoic acid

C19H23N2O6P — CID 70068223

IUPAC(2S)-3-phenyl-2-[(1-phenyl-3-phosphonopropan-2-yl)carbamoylamino]propanoic acid
SMILESO=C(NC(Cc1ccccc1)CP(=O)(O)O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C19H23N2O6P/c22-18(23)17(12-15-9-5-2-6-10-15)21-19(24)20-16(13-28(25,26)27)11-14-7-3-1-4-8-14/h1-10,16-17H,11-13H2,(H,22,23)(H2,20,21,24)(H2,25,26,27)/t16?,17-/m0/s1
InChIKeyHLCTVMOFYAFYMU-DJNXLDHESA-N
MW406.38 g/mol
LogP1.77
Rot. Bonds9

About (2S)-3-phenyl-2-[(1-phenyl-3-phosphonopropan-2-yl)carbamoylamino]propanoic acid

(2S)-3-phenyl-2-[(1-phenyl-3-phosphonopropan-2-yl)carbamoylamino]propanoic acid (PubChem CID 70068223) has the molecular formula C19H23N2O6P and a molecular weight of 406.38 g/mol. Its IUPAC name is (2S)-3-phenyl-2-[(1-phenyl-3-phosphonopropan-2-yl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-phenyl-2-[(1-phenyl-3-phosphonopropan-2-yl)carbamoylamino]propanoic acid
PubChem CID70068223
Molecular FormulaC19H23N2O6P
Molecular Weight406.38 g/mol
Exact Mass406.13
IUPAC Name(2S)-3-phenyl-2-[(1-phenyl-3-phosphonopropan-2-yl)carbamoylamino]propanoic acid
SMILESO=C(NC(Cc1ccccc1)CP(=O)(O)O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C19H23N2O6P/c22-18(23)17(12-15-9-5-2-6-10-15)21-19(24)20-16(13-28(25,26)27)11-14-7-3-1-4-8-14/h1-10,16-17H,11-13H2,(H,22,23)(H2,20,21,24)(H2,25,26,27)/t16?,17-/m0/s1
InChIKeyHLCTVMOFYAFYMU-DJNXLDHESA-N
XLogP1.77
TPSA135.96 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.38
LogP ≤ 51.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-phenyl-2-(phenylcarbamoylamino)propanoic acid
CID 676399
(2S)-3-phenyl-2-(propylcarbamoylamino)propanoic acid
CID 2016664
1,3-bis(1-hydroxy-3-phenylpropan-2-yl)urea
CID 22088923
2-(2-methylpropylcarbamoylamino)-3-phenylpropanoic acid
CID 4019220
2-(2,2-difluoroethylcarbamoylamino)-3-phenylpropanoic acid
CID 112703481
(2S)-2-[2-[(1S)-1-carboxy-2-phenylethyl]hydrazinyl]-3-phenylpropanoic acid
CID 11989622
2-(hexan-2-ylcarbamoylamino)-3-phenylpropanoic acid
CID 62201005
(2S)-2-[[(E)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobut-2-enoyl]amino]-3-phenylpropanoic acid
CID 70442166
2-[[(1R)-1-carboxy-2-phenylethyl]carbamoyl]benzoic acid
CID 149148944
(2S)-2-(benzylamino)-3-phenylpropanoic acid
CID 11832004
[(R)-[[(2R)-2-benzyl-3-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-oxopropyl]-hydroxyphosphoryl]-phenylmethyl]azanium bromide
CID 10792997
2-(3-methylpentan-3-ylcarbamoylamino)-3-phenylpropanoic acid
CID 106330586

Frequently Asked Questions

What is the IUPAC name of (2S)-3-phenyl-2-[(1-phenyl-3-phosphonopropan-2-yl)carbamoylamino]propanoic acid?
The IUPAC name of (2S)-3-phenyl-2-[(1-phenyl-3-phosphonopropan-2-yl)carbamoylamino]propanoic acid (CID 70068223) is (2S)-3-phenyl-2-[(1-phenyl-3-phosphonopropan-2-yl)carbamoylamino]propanoic acid.
What is the SMILES notation for (2S)-3-phenyl-2-[(1-phenyl-3-phosphonopropan-2-yl)carbamoylamino]propanoic acid?
The canonical SMILES for (2S)-3-phenyl-2-[(1-phenyl-3-phosphonopropan-2-yl)carbamoylamino]propanoic acid is O=C(NC(Cc1ccccc1)CP(=O)(O)O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-3-phenyl-2-[(1-phenyl-3-phosphonopropan-2-yl)carbamoylamino]propanoic acid?
The InChIKey is HLCTVMOFYAFYMU-DJNXLDHESA-N. The full InChI is InChI=1S/C19H23N2O6P/c22-18(23)17(12-15-9-5-2-6-10-15)21-19(24)20-16(13-28(25,26)27)11-14-7-3-1-4-8-14/h1-10,16-17H,11-13H2,(H,22,23)(H2,20,21,24)(H2,25,26,27)/t16?,17-/m0/s1.
What are the key properties of (2S)-3-phenyl-2-[(1-phenyl-3-phosphonopropan-2-yl)carbamoylamino]propanoic acid?
(2S)-3-phenyl-2-[(1-phenyl-3-phosphonopropan-2-yl)carbamoylamino]propanoic acid has a molecular weight of 406.38 g/mol, XLogP of 1.77, 9 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-phenyl-2-[(1-phenyl-3-phosphonopropan-2-yl)carbamoylamino]propanoic acid is sourced from PubChem (CID 70068223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).