3-[[(2S)-2-amino-5-oxo-5-(4-phenoxyanilino)pentanoyl]amino]propanoic acid

C20H23N3O5 — CID 24901632

IUPAC3-[[(2S)-2-amino-5-oxo-5-(4-phenoxyanilino)pentanoyl]amino]propanoic acid
SMILESN[C@@H](CCC(=O)Nc1ccc(Oc2ccccc2)cc1)C(=O)NCCC(=O)O
InChIInChI=1S/C20H23N3O5/c21-17(20(27)22-13-12-19(25)26)10-11-18(24)23-14-6-8-16(9-7-14)28-15-4-2-1-3-5-15/h1-9,17H,10-13,21H2,(H,22,27)(H,23,24)(H,25,26)/t17-/m0/s1
InChIKeyBFGUATQRAOYSRY-KRWDZBQOSA-N
MW385.42 g/mol
LogP2.12
Rot. Bonds10

About 3-[[(2S)-2-amino-5-oxo-5-(4-phenoxyanilino)pentanoyl]amino]propanoic acid

3-[[(2S)-2-amino-5-oxo-5-(4-phenoxyanilino)pentanoyl]amino]propanoic acid (PubChem CID 24901632) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is 3-[[(2S)-2-amino-5-oxo-5-(4-phenoxyanilino)pentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(2S)-2-amino-5-oxo-5-(4-phenoxyanilino)pentanoyl]amino]propanoic acid
PubChem CID24901632
Molecular FormulaC20H23N3O5
Molecular Weight385.42 g/mol
Exact Mass385.16
IUPAC Name3-[[(2S)-2-amino-5-oxo-5-(4-phenoxyanilino)pentanoyl]amino]propanoic acid
SMILESN[C@@H](CCC(=O)Nc1ccc(Oc2ccccc2)cc1)C(=O)NCCC(=O)O
InChIInChI=1S/C20H23N3O5/c21-17(20(27)22-13-12-19(25)26)10-11-18(24)23-14-6-8-16(9-7-14)28-15-4-2-1-3-5-15/h1-9,17H,10-13,21H2,(H,22,27)(H,23,24)(H,25,26)/t17-/m0/s1
InChIKeyBFGUATQRAOYSRY-KRWDZBQOSA-N
XLogP2.12
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 52.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-amino-5-oxo-5-(4-phenoxyanilino)pentanoyl]amino]propanoic acid?
The IUPAC name of 3-[[(2S)-2-amino-5-oxo-5-(4-phenoxyanilino)pentanoyl]amino]propanoic acid (CID 24901632) is 3-[[(2S)-2-amino-5-oxo-5-(4-phenoxyanilino)pentanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(2S)-2-amino-5-oxo-5-(4-phenoxyanilino)pentanoyl]amino]propanoic acid?
The canonical SMILES for 3-[[(2S)-2-amino-5-oxo-5-(4-phenoxyanilino)pentanoyl]amino]propanoic acid is N[C@@H](CCC(=O)Nc1ccc(Oc2ccccc2)cc1)C(=O)NCCC(=O)O.
What is the InChIKey of 3-[[(2S)-2-amino-5-oxo-5-(4-phenoxyanilino)pentanoyl]amino]propanoic acid?
The InChIKey is BFGUATQRAOYSRY-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H23N3O5/c21-17(20(27)22-13-12-19(25)26)10-11-18(24)23-14-6-8-16(9-7-14)28-15-4-2-1-3-5-15/h1-9,17H,10-13,21H2,(H,22,27)(H,23,24)(H,25,26)/t17-/m0/s1.
What are the key properties of 3-[[(2S)-2-amino-5-oxo-5-(4-phenoxyanilino)pentanoyl]amino]propanoic acid?
3-[[(2S)-2-amino-5-oxo-5-(4-phenoxyanilino)pentanoyl]amino]propanoic acid has a molecular weight of 385.42 g/mol, XLogP of 2.12, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-amino-5-oxo-5-(4-phenoxyanilino)pentanoyl]amino]propanoic acid is sourced from PubChem (CID 24901632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).