[2-oxo-3-[4-(4-phenylbutyl)phenyl]propyl] 3-[[(2S)-2,3-diaminopropanoyl]amino]propanoate

C25H33N3O4 — CID 147846572

IUPAC[2-oxo-3-[4-(4-phenylbutyl)phenyl]propyl] 3-[[(2S)-2,3-diaminopropanoyl]amino]propanoate
SMILESNC[C@H](N)C(=O)NCCC(=O)OCC(=O)Cc1ccc(CCCCc2ccccc2)cc1
InChIInChI=1S/C25H33N3O4/c26-17-23(27)25(31)28-15-14-24(30)32-18-22(29)16-21-12-10-20(11-13-21)9-5-4-8-19-6-2-1-3-7-19/h1-3,6-7,10-13,23H,4-5,8-9,14-18,26-27H2,(H,28,31)/t23-/m0/s1
InChIKeyHTZXUXDPNPFYRI-QHCPKHFHSA-N
MW439.56 g/mol
LogP1.70
Rot. Bonds14

About [2-oxo-3-[4-(4-phenylbutyl)phenyl]propyl] 3-[[(2S)-2,3-diaminopropanoyl]amino]propanoate

[2-oxo-3-[4-(4-phenylbutyl)phenyl]propyl] 3-[[(2S)-2,3-diaminopropanoyl]amino]propanoate (PubChem CID 147846572) has the molecular formula C25H33N3O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is [2-oxo-3-[4-(4-phenylbutyl)phenyl]propyl] 3-[[(2S)-2,3-diaminopropanoyl]amino]propanoate.

Molecular Properties

Compound Name[2-oxo-3-[4-(4-phenylbutyl)phenyl]propyl] 3-[[(2S)-2,3-diaminopropanoyl]amino]propanoate
PubChem CID147846572
Molecular FormulaC25H33N3O4
Molecular Weight439.56 g/mol
Exact Mass439.25
IUPAC Name[2-oxo-3-[4-(4-phenylbutyl)phenyl]propyl] 3-[[(2S)-2,3-diaminopropanoyl]amino]propanoate
SMILESNC[C@H](N)C(=O)NCCC(=O)OCC(=O)Cc1ccc(CCCCc2ccccc2)cc1
InChIInChI=1S/C25H33N3O4/c26-17-23(27)25(31)28-15-14-24(30)32-18-22(29)16-21-12-10-20(11-13-21)9-5-4-8-19-6-2-1-3-7-19/h1-3,6-7,10-13,23H,4-5,8-9,14-18,26-27H2,(H,28,31)/t23-/m0/s1
InChIKeyHTZXUXDPNPFYRI-QHCPKHFHSA-N
XLogP1.70
TPSA124.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-(2,3-diaminopropanoylamino)propanoate;dihydrochloride
CID 118235136
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-(2,4-diaminobutanoylamino)propanoate
CID 118235146
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-[[(2S)-2,5-diaminopentanoyl]amino]propanoate;dihydrochloride
CID 118235063
(2S)-2,6-diamino-N-[3-oxo-3-[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino]propyl]hexanamide
CID 131743165
[2-oxo-3-[4-(4-phenylbutyl)phenyl]propyl] 2-cyclopropylacetate
CID 158695966
benzyl 3-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoate;hydrochloride
CID 69462227
ethyl 3-[(2-amino-3-phenylpropanoyl)amino]propanoate;hydrochloride
CID 119281055
(2S)-2-amino-N-(3-phenylpropyl)butanamide
CID 79024488
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-[[(2S)-2,6-bis(chloroamino)hexanoyl]amino]propanoate
CID 129081867
(2S)-2-amino-4-methyl-N-(3-phenylpropyl)pentanamide
CID 22691113
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-[[(2S)-2,5-bis[(2-acetyloxyacetyl)amino]pentanoyl]amino]propanoate
CID 118235292
2-amino-N-(5-phenylpentyl)pentanamide;hydrochloride
CID 119317079

Frequently Asked Questions

What is the IUPAC name of [2-oxo-3-[4-(4-phenylbutyl)phenyl]propyl] 3-[[(2S)-2,3-diaminopropanoyl]amino]propanoate?
The IUPAC name of [2-oxo-3-[4-(4-phenylbutyl)phenyl]propyl] 3-[[(2S)-2,3-diaminopropanoyl]amino]propanoate (CID 147846572) is [2-oxo-3-[4-(4-phenylbutyl)phenyl]propyl] 3-[[(2S)-2,3-diaminopropanoyl]amino]propanoate.
What is the SMILES notation for [2-oxo-3-[4-(4-phenylbutyl)phenyl]propyl] 3-[[(2S)-2,3-diaminopropanoyl]amino]propanoate?
The canonical SMILES for [2-oxo-3-[4-(4-phenylbutyl)phenyl]propyl] 3-[[(2S)-2,3-diaminopropanoyl]amino]propanoate is NC[C@H](N)C(=O)NCCC(=O)OCC(=O)Cc1ccc(CCCCc2ccccc2)cc1.
What is the InChIKey of [2-oxo-3-[4-(4-phenylbutyl)phenyl]propyl] 3-[[(2S)-2,3-diaminopropanoyl]amino]propanoate?
The InChIKey is HTZXUXDPNPFYRI-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H33N3O4/c26-17-23(27)25(31)28-15-14-24(30)32-18-22(29)16-21-12-10-20(11-13-21)9-5-4-8-19-6-2-1-3-7-19/h1-3,6-7,10-13,23H,4-5,8-9,14-18,26-27H2,(H,28,31)/t23-/m0/s1.
What are the key properties of [2-oxo-3-[4-(4-phenylbutyl)phenyl]propyl] 3-[[(2S)-2,3-diaminopropanoyl]amino]propanoate?
[2-oxo-3-[4-(4-phenylbutyl)phenyl]propyl] 3-[[(2S)-2,3-diaminopropanoyl]amino]propanoate has a molecular weight of 439.56 g/mol, XLogP of 1.70, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-3-[4-(4-phenylbutyl)phenyl]propyl] 3-[[(2S)-2,3-diaminopropanoyl]amino]propanoate is sourced from PubChem (CID 147846572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).