2-[[(1-amino-3-phenylpropyl)-hydroxyphosphoryl]methyl]-3-(3,5-dimethylphenyl)propanoic acid

C21H28NO4P — CID 118720636

IUPAC2-[[(1-amino-3-phenylpropyl)-hydroxyphosphoryl]methyl]-3-(3,5-dimethylphenyl)propanoic acid
SMILESCc1cc(C)cc(CC(CP(=O)(O)C(N)CCc2ccccc2)C(=O)O)c1
InChIInChI=1S/C21H28NO4P/c1-15-10-16(2)12-18(11-15)13-19(21(23)24)14-27(25,26)20(22)9-8-17-6-4-3-5-7-17/h3-7,10-12,19-20H,8-9,13-14,22H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyXTCAOJQUSFRSJC-UHFFFAOYSA-N
MW389.43 g/mol
LogP3.73
Rot. Bonds9

About 2-[[(1-amino-3-phenylpropyl)-hydroxyphosphoryl]methyl]-3-(3,5-dimethylphenyl)propanoic acid

2-[[(1-amino-3-phenylpropyl)-hydroxyphosphoryl]methyl]-3-(3,5-dimethylphenyl)propanoic acid (PubChem CID 118720636) has the molecular formula C21H28NO4P and a molecular weight of 389.43 g/mol. Its IUPAC name is 2-[[(1-amino-3-phenylpropyl)-hydroxyphosphoryl]methyl]-3-(3,5-dimethylphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[(1-amino-3-phenylpropyl)-hydroxyphosphoryl]methyl]-3-(3,5-dimethylphenyl)propanoic acid
PubChem CID118720636
Molecular FormulaC21H28NO4P
Molecular Weight389.43 g/mol
Exact Mass389.18
IUPAC Name2-[[(1-amino-3-phenylpropyl)-hydroxyphosphoryl]methyl]-3-(3,5-dimethylphenyl)propanoic acid
SMILESCc1cc(C)cc(CC(CP(=O)(O)C(N)CCc2ccccc2)C(=O)O)c1
InChIInChI=1S/C21H28NO4P/c1-15-10-16(2)12-18(11-15)13-19(21(23)24)14-27(25,26)20(22)9-8-17-6-4-3-5-7-17/h3-7,10-12,19-20H,8-9,13-14,22H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyXTCAOJQUSFRSJC-UHFFFAOYSA-N
XLogP3.73
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[4-(aminomethyl)phenyl]methyl]-3-[[(1R)-1-amino-3-phenylpropyl]-hydroxyphosphoryl]propanoic acid
CID 78333422
4-amino-4-[hydroxy-[2-(3-methylphenyl)ethyl]phosphoryl]butanoic acid
CID 151655394
5-amino-2-[(3,5-dimethylphenyl)methyl]pentanoic acid
CID 104681094
(2R)-2-[[(1-acetamido-2-phenylethyl)-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid
CID 11406618
(1-amino-3-phenylpropyl)-(2,5-dimethylphenoxy)phosphinic acid
CID 46886382
(4R)-2-[(3-methylphenyl)methyl]-4-[2-(4-propylphenyl)ethyl]pentanedioic acid
CID 70070826
2-[[hydroxy-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]methyl]-3-(4-phenylphenyl)propanoic acid
CID 10719553
(2R)-2-[(3,5-dimethylphenyl)methyl]-4-(2-iodoanilino)-4-oxobutanoic acid
CID 93036375
3-amino-2-hydroxy-5-phenylpentanoic acid
CID 22182665
2-ethyl-4-phenylbutanoic acid;hydrochloride
CID 174946521
1-[2-(3,5-dimethylphenyl)ethyl]-3,5-dimethylbenzene;2-phenylethylbenzene
CID 173107098
[2-(2-aminoacetyl)-5-phenylpentyl]-[1-(methylamino)-2-phenylethyl]phosphinic acid
CID 21364418

Frequently Asked Questions

What is the IUPAC name of 2-[[(1-amino-3-phenylpropyl)-hydroxyphosphoryl]methyl]-3-(3,5-dimethylphenyl)propanoic acid?
The IUPAC name of 2-[[(1-amino-3-phenylpropyl)-hydroxyphosphoryl]methyl]-3-(3,5-dimethylphenyl)propanoic acid (CID 118720636) is 2-[[(1-amino-3-phenylpropyl)-hydroxyphosphoryl]methyl]-3-(3,5-dimethylphenyl)propanoic acid.
What is the SMILES notation for 2-[[(1-amino-3-phenylpropyl)-hydroxyphosphoryl]methyl]-3-(3,5-dimethylphenyl)propanoic acid?
The canonical SMILES for 2-[[(1-amino-3-phenylpropyl)-hydroxyphosphoryl]methyl]-3-(3,5-dimethylphenyl)propanoic acid is Cc1cc(C)cc(CC(CP(=O)(O)C(N)CCc2ccccc2)C(=O)O)c1.
What is the InChIKey of 2-[[(1-amino-3-phenylpropyl)-hydroxyphosphoryl]methyl]-3-(3,5-dimethylphenyl)propanoic acid?
The InChIKey is XTCAOJQUSFRSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28NO4P/c1-15-10-16(2)12-18(11-15)13-19(21(23)24)14-27(25,26)20(22)9-8-17-6-4-3-5-7-17/h3-7,10-12,19-20H,8-9,13-14,22H2,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 2-[[(1-amino-3-phenylpropyl)-hydroxyphosphoryl]methyl]-3-(3,5-dimethylphenyl)propanoic acid?
2-[[(1-amino-3-phenylpropyl)-hydroxyphosphoryl]methyl]-3-(3,5-dimethylphenyl)propanoic acid has a molecular weight of 389.43 g/mol, XLogP of 3.73, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1-amino-3-phenylpropyl)-hydroxyphosphoryl]methyl]-3-(3,5-dimethylphenyl)propanoic acid is sourced from PubChem (CID 118720636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).