4-[[(2S)-2-amino-5-oxo-5-(4-phenoxyanilino)pentanoyl]amino]butanoic acid

C21H25N3O5 — CID 24901633

IUPAC4-[[(2S)-2-amino-5-oxo-5-(4-phenoxyanilino)pentanoyl]amino]butanoic acid
SMILESN[C@@H](CCC(=O)Nc1ccc(Oc2ccccc2)cc1)C(=O)NCCCC(=O)O
InChIInChI=1S/C21H25N3O5/c22-18(21(28)23-14-4-7-20(26)27)12-13-19(25)24-15-8-10-17(11-9-15)29-16-5-2-1-3-6-16/h1-3,5-6,8-11,18H,4,7,12-14,22H2,(H,23,28)(H,24,25)(H,26,27)/t18-/m0/s1
InChIKeyHNLFWLHYCOSXLD-SFHVURJKSA-N
MW399.45 g/mol
LogP2.51
Rot. Bonds11

About 4-[[(2S)-2-amino-5-oxo-5-(4-phenoxyanilino)pentanoyl]amino]butanoic acid

4-[[(2S)-2-amino-5-oxo-5-(4-phenoxyanilino)pentanoyl]amino]butanoic acid (PubChem CID 24901633) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is 4-[[(2S)-2-amino-5-oxo-5-(4-phenoxyanilino)pentanoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(2S)-2-amino-5-oxo-5-(4-phenoxyanilino)pentanoyl]amino]butanoic acid
PubChem CID24901633
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Name4-[[(2S)-2-amino-5-oxo-5-(4-phenoxyanilino)pentanoyl]amino]butanoic acid
SMILESN[C@@H](CCC(=O)Nc1ccc(Oc2ccccc2)cc1)C(=O)NCCCC(=O)O
InChIInChI=1S/C21H25N3O5/c22-18(21(28)23-14-4-7-20(26)27)12-13-19(25)24-15-8-10-17(11-9-15)29-16-5-2-1-3-6-16/h1-3,5-6,8-11,18H,4,7,12-14,22H2,(H,23,28)(H,24,25)(H,26,27)/t18-/m0/s1
InChIKeyHNLFWLHYCOSXLD-SFHVURJKSA-N
XLogP2.51
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-amino-5-oxo-5-(4-phenoxyanilino)pentanoyl]amino]butanoic acid?
The IUPAC name of 4-[[(2S)-2-amino-5-oxo-5-(4-phenoxyanilino)pentanoyl]amino]butanoic acid (CID 24901633) is 4-[[(2S)-2-amino-5-oxo-5-(4-phenoxyanilino)pentanoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[(2S)-2-amino-5-oxo-5-(4-phenoxyanilino)pentanoyl]amino]butanoic acid?
The canonical SMILES for 4-[[(2S)-2-amino-5-oxo-5-(4-phenoxyanilino)pentanoyl]amino]butanoic acid is N[C@@H](CCC(=O)Nc1ccc(Oc2ccccc2)cc1)C(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[(2S)-2-amino-5-oxo-5-(4-phenoxyanilino)pentanoyl]amino]butanoic acid?
The InChIKey is HNLFWLHYCOSXLD-SFHVURJKSA-N. The full InChI is InChI=1S/C21H25N3O5/c22-18(21(28)23-14-4-7-20(26)27)12-13-19(25)24-15-8-10-17(11-9-15)29-16-5-2-1-3-6-16/h1-3,5-6,8-11,18H,4,7,12-14,22H2,(H,23,28)(H,24,25)(H,26,27)/t18-/m0/s1.
What are the key properties of 4-[[(2S)-2-amino-5-oxo-5-(4-phenoxyanilino)pentanoyl]amino]butanoic acid?
4-[[(2S)-2-amino-5-oxo-5-(4-phenoxyanilino)pentanoyl]amino]butanoic acid has a molecular weight of 399.45 g/mol, XLogP of 2.51, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-amino-5-oxo-5-(4-phenoxyanilino)pentanoyl]amino]butanoic acid is sourced from PubChem (CID 24901633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).