(2S)-2-[3-(azaniumylmethyl)phenyl]-3-[[(1R)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]-oxidophosphoryl]propanoate

C22H28N2O6P- — CID 44629487

IUPAC(2S)-2-[3-(azaniumylmethyl)phenyl]-3-[[(1R)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]-oxidophosphoryl]propanoate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)P(=O)([O-])C[C@H](C(=O)[O-])c1cccc(C[NH3+])c1
InChIInChI=1S/C22H29N2O6P/c1-15(2)20(24-22(27)30-13-16-7-4-3-5-8-16)31(28,29)14-19(21(25)26)18-10-6-9-17(11-18)12-23/h3-11,15,19-20H,12-14,23H2,1-2H3,(H,24,27)(H,25,26)(H,28,29)/p-1/t19-,20+/m0/s1
InChIKeySFUOOKBZBVUDBC-VQTJNVASSA-M
MW447.45 g/mol
LogP0.81
Rot. Bonds10

About (2S)-2-[3-(azaniumylmethyl)phenyl]-3-[[(1R)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]-oxidophosphoryl]propanoate

(2S)-2-[3-(azaniumylmethyl)phenyl]-3-[[(1R)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]-oxidophosphoryl]propanoate (PubChem CID 44629487) has the molecular formula C22H28N2O6P- and a molecular weight of 447.45 g/mol. Its IUPAC name is (2S)-2-[3-(azaniumylmethyl)phenyl]-3-[[(1R)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]-oxidophosphoryl]propanoate.

Molecular Properties

Compound Name(2S)-2-[3-(azaniumylmethyl)phenyl]-3-[[(1R)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]-oxidophosphoryl]propanoate
PubChem CID44629487
Molecular FormulaC22H28N2O6P-
Molecular Weight447.45 g/mol
Exact Mass447.17
IUPAC Name(2S)-2-[3-(azaniumylmethyl)phenyl]-3-[[(1R)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]-oxidophosphoryl]propanoate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)P(=O)([O-])C[C@H](C(=O)[O-])c1cccc(C[NH3+])c1
InChIInChI=1S/C22H29N2O6P/c1-15(2)20(24-22(27)30-13-16-7-4-3-5-8-16)31(28,29)14-19(21(25)26)18-10-6-9-17(11-18)12-23/h3-11,15,19-20H,12-14,23H2,1-2H3,(H,24,27)(H,25,26)(H,28,29)/p-1/t19-,20+/m0/s1
InChIKeySFUOOKBZBVUDBC-VQTJNVASSA-M
XLogP0.81
TPSA146.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(azaniumylmethyl)phenyl]-3-[[(1R)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]-oxidophosphoryl]propanoate?
The IUPAC name of (2S)-2-[3-(azaniumylmethyl)phenyl]-3-[[(1R)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]-oxidophosphoryl]propanoate (CID 44629487) is (2S)-2-[3-(azaniumylmethyl)phenyl]-3-[[(1R)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]-oxidophosphoryl]propanoate.
What is the SMILES notation for (2S)-2-[3-(azaniumylmethyl)phenyl]-3-[[(1R)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]-oxidophosphoryl]propanoate?
The canonical SMILES for (2S)-2-[3-(azaniumylmethyl)phenyl]-3-[[(1R)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]-oxidophosphoryl]propanoate is CC(C)[C@H](NC(=O)OCc1ccccc1)P(=O)([O-])C[C@H](C(=O)[O-])c1cccc(C[NH3+])c1.
What is the InChIKey of (2S)-2-[3-(azaniumylmethyl)phenyl]-3-[[(1R)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]-oxidophosphoryl]propanoate?
The InChIKey is SFUOOKBZBVUDBC-VQTJNVASSA-M. The full InChI is InChI=1S/C22H29N2O6P/c1-15(2)20(24-22(27)30-13-16-7-4-3-5-8-16)31(28,29)14-19(21(25)26)18-10-6-9-17(11-18)12-23/h3-11,15,19-20H,12-14,23H2,1-2H3,(H,24,27)(H,25,26)(H,28,29)/p-1/t19-,20+/m0/s1.
What are the key properties of (2S)-2-[3-(azaniumylmethyl)phenyl]-3-[[(1R)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]-oxidophosphoryl]propanoate?
(2S)-2-[3-(azaniumylmethyl)phenyl]-3-[[(1R)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]-oxidophosphoryl]propanoate has a molecular weight of 447.45 g/mol, XLogP of 0.81, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(azaniumylmethyl)phenyl]-3-[[(1R)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]-oxidophosphoryl]propanoate is sourced from PubChem (CID 44629487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).