[2-oxo-2-[[(2S)-1-oxo-1-phenoxypropan-2-yl]amino]ethyl]-(4-phenylbutyl)phosphinic acid

C21H26NO5P — CID 57279803

IUPAC[2-oxo-2-[[(2S)-1-oxo-1-phenoxypropan-2-yl]amino]ethyl]-(4-phenylbutyl)phosphinic acid
SMILESC[C@H](NC(=O)CP(=O)(O)CCCCc1ccccc1)C(=O)Oc1ccccc1
InChIInChI=1S/C21H26NO5P/c1-17(21(24)27-19-13-6-3-7-14-19)22-20(23)16-28(25,26)15-9-8-12-18-10-4-2-5-11-18/h2-7,10-11,13-14,17H,8-9,12,15-16H2,1H3,(H,22,23)(H,25,26)/t17-/m0/s1
InChIKeyMJCMHACZYJHDNI-KRWDZBQOSA-N
MW403.42 g/mol
LogP3.39
Rot. Bonds10

About [2-oxo-2-[[(2S)-1-oxo-1-phenoxypropan-2-yl]amino]ethyl]-(4-phenylbutyl)phosphinic acid

[2-oxo-2-[[(2S)-1-oxo-1-phenoxypropan-2-yl]amino]ethyl]-(4-phenylbutyl)phosphinic acid (PubChem CID 57279803) has the molecular formula C21H26NO5P and a molecular weight of 403.42 g/mol. Its IUPAC name is [2-oxo-2-[[(2S)-1-oxo-1-phenoxypropan-2-yl]amino]ethyl]-(4-phenylbutyl)phosphinic acid.

Molecular Properties

Compound Name[2-oxo-2-[[(2S)-1-oxo-1-phenoxypropan-2-yl]amino]ethyl]-(4-phenylbutyl)phosphinic acid
PubChem CID57279803
Molecular FormulaC21H26NO5P
Molecular Weight403.42 g/mol
Exact Mass403.15
IUPAC Name[2-oxo-2-[[(2S)-1-oxo-1-phenoxypropan-2-yl]amino]ethyl]-(4-phenylbutyl)phosphinic acid
SMILESC[C@H](NC(=O)CP(=O)(O)CCCCc1ccccc1)C(=O)Oc1ccccc1
InChIInChI=1S/C21H26NO5P/c1-17(21(24)27-19-13-6-3-7-14-19)22-20(23)16-28(25,26)15-9-8-12-18-10-4-2-5-11-18/h2-7,10-11,13-14,17H,8-9,12,15-16H2,1H3,(H,22,23)(H,25,26)/t17-/m0/s1
InChIKeyMJCMHACZYJHDNI-KRWDZBQOSA-N
XLogP3.39
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]amino]-3-methylbutanoic acid
CID 54377073
(2S)-2-[[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]amino]-4-methylpentanoic acid
CID 54482979
(2S)-2-[[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]amino]hexanoic acid
CID 54148828
phenyl (2S)-2-(dibenzylcarbamoylamino)propanoate
CID 54544235
diphenyl 2-(3-phenylpropyl)propanedioate
CID 141391929
phenyl 2-(hydroxyamino)propanoate
CID 88707618
2-[2-(4-phenylbutanoylamino)acetyl]oxyethyl 2-(4-phenylbutanoylamino)propanoate
CID 146190363
dilithium;(2S)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-methoxypyrrolidine-2-carboxylate;(2S,4R)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-methoxypyrrolidine-2-carboxylate
CID 173252474
(2S)-2-[(2-phenylacetyl)amino]propanamide
CID 15719285
(2R)-2-[(2-phenylacetyl)amino]propanamide
CID 15719286
phenyl 5-phenylpentanoate
CID 10944973
[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxy-(3-phenylpropyl)phosphinic acid
CID 10044169

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2S)-1-oxo-1-phenoxypropan-2-yl]amino]ethyl]-(4-phenylbutyl)phosphinic acid?
The IUPAC name of [2-oxo-2-[[(2S)-1-oxo-1-phenoxypropan-2-yl]amino]ethyl]-(4-phenylbutyl)phosphinic acid (CID 57279803) is [2-oxo-2-[[(2S)-1-oxo-1-phenoxypropan-2-yl]amino]ethyl]-(4-phenylbutyl)phosphinic acid.
What is the SMILES notation for [2-oxo-2-[[(2S)-1-oxo-1-phenoxypropan-2-yl]amino]ethyl]-(4-phenylbutyl)phosphinic acid?
The canonical SMILES for [2-oxo-2-[[(2S)-1-oxo-1-phenoxypropan-2-yl]amino]ethyl]-(4-phenylbutyl)phosphinic acid is C[C@H](NC(=O)CP(=O)(O)CCCCc1ccccc1)C(=O)Oc1ccccc1.
What is the InChIKey of [2-oxo-2-[[(2S)-1-oxo-1-phenoxypropan-2-yl]amino]ethyl]-(4-phenylbutyl)phosphinic acid?
The InChIKey is MJCMHACZYJHDNI-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H26NO5P/c1-17(21(24)27-19-13-6-3-7-14-19)22-20(23)16-28(25,26)15-9-8-12-18-10-4-2-5-11-18/h2-7,10-11,13-14,17H,8-9,12,15-16H2,1H3,(H,22,23)(H,25,26)/t17-/m0/s1.
What are the key properties of [2-oxo-2-[[(2S)-1-oxo-1-phenoxypropan-2-yl]amino]ethyl]-(4-phenylbutyl)phosphinic acid?
[2-oxo-2-[[(2S)-1-oxo-1-phenoxypropan-2-yl]amino]ethyl]-(4-phenylbutyl)phosphinic acid has a molecular weight of 403.42 g/mol, XLogP of 3.39, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2S)-1-oxo-1-phenoxypropan-2-yl]amino]ethyl]-(4-phenylbutyl)phosphinic acid is sourced from PubChem (CID 57279803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).