(2S)-2-[[[(1R)-1-aminoethyl]-oxidophosphoryl]methyl]-3-(4-phenylphenyl)propanoate

C18H20NO4P-2 — CID 176862423

IUPAC(2S)-2-[[[(1R)-1-aminoethyl]-oxidophosphoryl]methyl]-3-(4-phenylphenyl)propanoate
SMILESC[C@H](N)P(=O)([O-])C[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)[O-]
InChIInChI=1S/C18H22NO4P/c1-13(19)24(22,23)12-17(18(20)21)11-14-7-9-16(10-8-14)15-5-3-2-4-6-15/h2-10,13,17H,11-12,19H2,1H3,(H,20,21)(H,22,23)/p-2/t13-,17-/m1/s1
InChIKeyRULOQVYHCOJDKE-CXAGYDPISA-L
MW345.34 g/mol
LogP1.21
Rot. Bonds7

About (2S)-2-[[[(1R)-1-aminoethyl]-oxidophosphoryl]methyl]-3-(4-phenylphenyl)propanoate

(2S)-2-[[[(1R)-1-aminoethyl]-oxidophosphoryl]methyl]-3-(4-phenylphenyl)propanoate (PubChem CID 176862423) has the molecular formula C18H20NO4P-2 and a molecular weight of 345.34 g/mol. Its IUPAC name is (2S)-2-[[[(1R)-1-aminoethyl]-oxidophosphoryl]methyl]-3-(4-phenylphenyl)propanoate.

Molecular Properties

Compound Name(2S)-2-[[[(1R)-1-aminoethyl]-oxidophosphoryl]methyl]-3-(4-phenylphenyl)propanoate
PubChem CID176862423
Molecular FormulaC18H20NO4P-2
Molecular Weight345.34 g/mol
Exact Mass345.11
IUPAC Name(2S)-2-[[[(1R)-1-aminoethyl]-oxidophosphoryl]methyl]-3-(4-phenylphenyl)propanoate
SMILESC[C@H](N)P(=O)([O-])C[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)[O-]
InChIInChI=1S/C18H22NO4P/c1-13(19)24(22,23)12-17(18(20)21)11-14-7-9-16(10-8-14)15-5-3-2-4-6-15/h2-10,13,17H,11-12,19H2,1H3,(H,20,21)(H,22,23)/p-2/t13-,17-/m1/s1
InChIKeyRULOQVYHCOJDKE-CXAGYDPISA-L
XLogP1.21
TPSA106.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.34
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(azaniumylmethyl)-3-(4-phenylphenyl)propanoate
CID 29061373
(2R)-2-(azaniumylmethyl)-3-(4-phenylphenyl)propanoate
CID 29061370
(2S)-2-[[(2R)-2-[[[(1R)-1-aminoethyl]-hydroxyphosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 122406305
(3R)-3-amino-4-(4-phenylphenyl)butan-2-one
CID 159098025
2-[[ethyl(hydroxy)phosphoryl]methyl]-3-(4-phenylphenyl)propanoic acid
CID 90197101
(2R)-2-(aminomethyl)-3-(4-phenylphenyl)propanoic acid
CID 29061371
3-amino-4-(4-phenylphenyl)butan-2-one;ethane
CID 176709550
(2S)-2-amino-3-[4-(4-phenylphenyl)phenyl]propanoic acid;hydrochloride
CID 70131876
(2R)-2-[(4-phenylphenyl)methyl]butanediamide
CID 154379119
(2R)-4-phenyl-2-[(4-phenylphenyl)methyl]pentanoic acid
CID 142061345
(2R,4S)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoic acid;hypochlorous acid
CID 122454136
2-benzyl-3-phenylpropanoate;2-phenylacetaldehyde
CID 21117113

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[(1R)-1-aminoethyl]-oxidophosphoryl]methyl]-3-(4-phenylphenyl)propanoate?
The IUPAC name of (2S)-2-[[[(1R)-1-aminoethyl]-oxidophosphoryl]methyl]-3-(4-phenylphenyl)propanoate (CID 176862423) is (2S)-2-[[[(1R)-1-aminoethyl]-oxidophosphoryl]methyl]-3-(4-phenylphenyl)propanoate.
What is the SMILES notation for (2S)-2-[[[(1R)-1-aminoethyl]-oxidophosphoryl]methyl]-3-(4-phenylphenyl)propanoate?
The canonical SMILES for (2S)-2-[[[(1R)-1-aminoethyl]-oxidophosphoryl]methyl]-3-(4-phenylphenyl)propanoate is C[C@H](N)P(=O)([O-])C[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)[O-].
What is the InChIKey of (2S)-2-[[[(1R)-1-aminoethyl]-oxidophosphoryl]methyl]-3-(4-phenylphenyl)propanoate?
The InChIKey is RULOQVYHCOJDKE-CXAGYDPISA-L. The full InChI is InChI=1S/C18H22NO4P/c1-13(19)24(22,23)12-17(18(20)21)11-14-7-9-16(10-8-14)15-5-3-2-4-6-15/h2-10,13,17H,11-12,19H2,1H3,(H,20,21)(H,22,23)/p-2/t13-,17-/m1/s1.
What are the key properties of (2S)-2-[[[(1R)-1-aminoethyl]-oxidophosphoryl]methyl]-3-(4-phenylphenyl)propanoate?
(2S)-2-[[[(1R)-1-aminoethyl]-oxidophosphoryl]methyl]-3-(4-phenylphenyl)propanoate has a molecular weight of 345.34 g/mol, XLogP of 1.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[(1R)-1-aminoethyl]-oxidophosphoryl]methyl]-3-(4-phenylphenyl)propanoate is sourced from PubChem (CID 176862423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).