[[(2S)-1-[(2-aminoacetyl)amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-methylamino]phosphonic acid

C18H22N3O5P — CID 70061374

IUPAC[[(2S)-1-[(2-aminoacetyl)amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-methylamino]phosphonic acid
SMILESCN([C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NC(=O)CN)P(=O)(O)O
InChIInChI=1S/C18H22N3O5P/c1-21(27(24,25)26)16(18(23)20-17(22)12-19)11-13-7-9-15(10-8-13)14-5-3-2-4-6-14/h2-10,16H,11-12,19H2,1H3,(H,20,22,23)(H2,24,25,26)/t16-/m0/s1
InChIKeyRYEJKCNLOLFZRT-INIZCTEOSA-N
MW391.36 g/mol
LogP0.89
Rot. Bonds7

About [[(2S)-1-[(2-aminoacetyl)amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-methylamino]phosphonic acid

[[(2S)-1-[(2-aminoacetyl)amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-methylamino]phosphonic acid (PubChem CID 70061374) has the molecular formula C18H22N3O5P and a molecular weight of 391.36 g/mol. Its IUPAC name is [[(2S)-1-[(2-aminoacetyl)amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-methylamino]phosphonic acid.

Molecular Properties

Compound Name[[(2S)-1-[(2-aminoacetyl)amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-methylamino]phosphonic acid
PubChem CID70061374
Molecular FormulaC18H22N3O5P
Molecular Weight391.36 g/mol
Exact Mass391.13
IUPAC Name[[(2S)-1-[(2-aminoacetyl)amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-methylamino]phosphonic acid
SMILESCN([C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NC(=O)CN)P(=O)(O)O
InChIInChI=1S/C18H22N3O5P/c1-21(27(24,25)26)16(18(23)20-17(22)12-19)11-13-7-9-15(10-8-13)14-5-3-2-4-6-14/h2-10,16H,11-12,19H2,1H3,(H,20,22,23)(H2,24,25,26)/t16-/m0/s1
InChIKeyRYEJKCNLOLFZRT-INIZCTEOSA-N
XLogP0.89
TPSA132.96 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.36
LogP ≤ 50.89
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

3-[[(2S)-2-[methyl(1-phosphonoethyl)amino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid
CID 70051825
3-[[3-(4-phenylphenyl)-2-[N-(phosphonomethyl)anilino]propanoyl]amino]propanoic acid
CID 70053612
(2S)-3-(3-methoxy-4-phenylphenyl)-2-[methyl(phosphono)amino]propanoic acid
CID 70082512
methyl N-[(2S)-2-amino-3-(4-phenylphenyl)propanoyl]carbamate
CID 118163587
benzyl N-[1-[(2-aminoacetyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 22215001
(3R)-3-amino-4-(4-phenylphenyl)butan-2-one
CID 159098025
(2R)-2-[(2-aminoacetyl)amino]-N-methyl-3-phenylpropanamide
CID 11142613
(2R)-2-(aminomethyl)-3-(4-phenylphenyl)propanoic acid
CID 29061371
3-amino-4-(4-phenylphenyl)butan-2-one;ethane
CID 176709550
5-(4-phenylphenyl)-4-(phosphonomethylamino)pentanoic acid
CID 19427743
2-amino-N-(4-phenylphenyl)acetamide
CID 43218250
3-[[(2S)-2-[4-methoxy-N-(phosphonomethyl)anilino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid
CID 70053893

Frequently Asked Questions

What is the IUPAC name of [[(2S)-1-[(2-aminoacetyl)amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-methylamino]phosphonic acid?
The IUPAC name of [[(2S)-1-[(2-aminoacetyl)amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-methylamino]phosphonic acid (CID 70061374) is [[(2S)-1-[(2-aminoacetyl)amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-methylamino]phosphonic acid.
What is the SMILES notation for [[(2S)-1-[(2-aminoacetyl)amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-methylamino]phosphonic acid?
The canonical SMILES for [[(2S)-1-[(2-aminoacetyl)amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-methylamino]phosphonic acid is CN([C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NC(=O)CN)P(=O)(O)O.
What is the InChIKey of [[(2S)-1-[(2-aminoacetyl)amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-methylamino]phosphonic acid?
The InChIKey is RYEJKCNLOLFZRT-INIZCTEOSA-N. The full InChI is InChI=1S/C18H22N3O5P/c1-21(27(24,25)26)16(18(23)20-17(22)12-19)11-13-7-9-15(10-8-13)14-5-3-2-4-6-14/h2-10,16H,11-12,19H2,1H3,(H,20,22,23)(H2,24,25,26)/t16-/m0/s1.
What are the key properties of [[(2S)-1-[(2-aminoacetyl)amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-methylamino]phosphonic acid?
[[(2S)-1-[(2-aminoacetyl)amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-methylamino]phosphonic acid has a molecular weight of 391.36 g/mol, XLogP of 0.89, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S)-1-[(2-aminoacetyl)amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-methylamino]phosphonic acid is sourced from PubChem (CID 70061374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).