(2S)-3-[4-(3-methoxyphenyl)phenyl]-2-(phosphonomethylamino)propanoic acid

C17H20NO6P — CID 54102415

IUPAC(2S)-3-[4-(3-methoxyphenyl)phenyl]-2-(phosphonomethylamino)propanoic acid
SMILESCOc1cccc(-c2ccc(C[C@H](NCP(=O)(O)O)C(=O)O)cc2)c1
InChIInChI=1S/C17H20NO6P/c1-24-15-4-2-3-14(10-15)13-7-5-12(6-8-13)9-16(17(19)20)18-11-25(21,22)23/h2-8,10,16,18H,9,11H2,1H3,(H,19,20)(H2,21,22,23)/t16-/m0/s1
InChIKeyNBLAJPHNAXKSCK-INIZCTEOSA-N
MW365.32 g/mol
LogP2.08
Rot. Bonds8

About (2S)-3-[4-(3-methoxyphenyl)phenyl]-2-(phosphonomethylamino)propanoic acid

(2S)-3-[4-(3-methoxyphenyl)phenyl]-2-(phosphonomethylamino)propanoic acid (PubChem CID 54102415) has the molecular formula C17H20NO6P and a molecular weight of 365.32 g/mol. Its IUPAC name is (2S)-3-[4-(3-methoxyphenyl)phenyl]-2-(phosphonomethylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-(3-methoxyphenyl)phenyl]-2-(phosphonomethylamino)propanoic acid
PubChem CID54102415
Molecular FormulaC17H20NO6P
Molecular Weight365.32 g/mol
Exact Mass365.10
IUPAC Name(2S)-3-[4-(3-methoxyphenyl)phenyl]-2-(phosphonomethylamino)propanoic acid
SMILESCOc1cccc(-c2ccc(C[C@H](NCP(=O)(O)O)C(=O)O)cc2)c1
InChIInChI=1S/C17H20NO6P/c1-24-15-4-2-3-14(10-15)13-7-5-12(6-8-13)9-16(17(19)20)18-11-25(21,22)23/h2-8,10,16,18H,9,11H2,1H3,(H,19,20)(H2,21,22,23)/t16-/m0/s1
InChIKeyNBLAJPHNAXKSCK-INIZCTEOSA-N
XLogP2.08
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.32
LogP ≤ 52.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-[4-(3-methoxyphenyl)phenyl]propanoic acid
CID 12968475
4-[[(1S)-1-carboxy-2-[4-(3-methoxyphenyl)phenyl]ethyl]carbamoyl]-3-chlorobenzoic acid
CID 174412836
methyl (2S)-3-[4-(3-methoxyphenyl)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]propanoate
CID 174415876
(2S)-2-[[(2S)-3-methyl-2-(phosphonomethylamino)butanoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 10071569
(2S)-2-(diphenoxyphosphorylmethylamino)-3-(3-methoxy-4-phenylphenyl)propanoic acid
CID 54260471
3-[4-(3-methoxyphenyl)phenyl]-2-[[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid
CID 59902409
3-[4-[2-carboxy-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]ethyl]phenyl]benzoic acid
CID 70651777
(2S)-3-[4-(3-carbamoylphenyl)phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 70652418
2-[(3-methoxybenzoyl)amino]-3-[4-[3-[methyl(nonanoyl)amino]phenyl]phenyl]propanoic acid
CID 85083148
2-[4-(3-methoxyphenyl)phenyl]ethanol
CID 2759703
bicyclo[2.2.0]hexa-1,3,5-triene;3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 175236429
(2R)-2-(benzylamino)-3-(4-phenylphenyl)propanoic acid
CID 121475383

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(3-methoxyphenyl)phenyl]-2-(phosphonomethylamino)propanoic acid?
The IUPAC name of (2S)-3-[4-(3-methoxyphenyl)phenyl]-2-(phosphonomethylamino)propanoic acid (CID 54102415) is (2S)-3-[4-(3-methoxyphenyl)phenyl]-2-(phosphonomethylamino)propanoic acid.
What is the SMILES notation for (2S)-3-[4-(3-methoxyphenyl)phenyl]-2-(phosphonomethylamino)propanoic acid?
The canonical SMILES for (2S)-3-[4-(3-methoxyphenyl)phenyl]-2-(phosphonomethylamino)propanoic acid is COc1cccc(-c2ccc(C[C@H](NCP(=O)(O)O)C(=O)O)cc2)c1.
What is the InChIKey of (2S)-3-[4-(3-methoxyphenyl)phenyl]-2-(phosphonomethylamino)propanoic acid?
The InChIKey is NBLAJPHNAXKSCK-INIZCTEOSA-N. The full InChI is InChI=1S/C17H20NO6P/c1-24-15-4-2-3-14(10-15)13-7-5-12(6-8-13)9-16(17(19)20)18-11-25(21,22)23/h2-8,10,16,18H,9,11H2,1H3,(H,19,20)(H2,21,22,23)/t16-/m0/s1.
What are the key properties of (2S)-3-[4-(3-methoxyphenyl)phenyl]-2-(phosphonomethylamino)propanoic acid?
(2S)-3-[4-(3-methoxyphenyl)phenyl]-2-(phosphonomethylamino)propanoic acid has a molecular weight of 365.32 g/mol, XLogP of 2.08, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(3-methoxyphenyl)phenyl]-2-(phosphonomethylamino)propanoic acid is sourced from PubChem (CID 54102415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).