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

C19H21N3O5 — CID 24901631

IUPAC2-[[(2S)-2-amino-5-oxo-5-(4-phenoxyanilino)pentanoyl]amino]acetic acid
SMILESN[C@@H](CCC(=O)Nc1ccc(Oc2ccccc2)cc1)C(=O)NCC(=O)O
InChIInChI=1S/C19H21N3O5/c20-16(19(26)21-12-18(24)25)10-11-17(23)22-13-6-8-15(9-7-13)27-14-4-2-1-3-5-14/h1-9,16H,10-12,20H2,(H,21,26)(H,22,23)(H,24,25)/t16-/m0/s1
InChIKeyCYBNCYYJKXKTLF-INIZCTEOSA-N
MW371.39 g/mol
LogP1.73
Rot. Bonds9

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

2-[[(2S)-2-amino-5-oxo-5-(4-phenoxyanilino)pentanoyl]amino]acetic acid (PubChem CID 24901631) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is 2-[[(2S)-2-amino-5-oxo-5-(4-phenoxyanilino)pentanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-2-amino-5-oxo-5-(4-phenoxyanilino)pentanoyl]amino]acetic acid
PubChem CID24901631
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC Name2-[[(2S)-2-amino-5-oxo-5-(4-phenoxyanilino)pentanoyl]amino]acetic acid
SMILESN[C@@H](CCC(=O)Nc1ccc(Oc2ccccc2)cc1)C(=O)NCC(=O)O
InChIInChI=1S/C19H21N3O5/c20-16(19(26)21-12-18(24)25)10-11-17(23)22-13-6-8-15(9-7-13)27-14-4-2-1-3-5-14/h1-9,16H,10-12,20H2,(H,21,26)(H,22,23)(H,24,25)/t16-/m0/s1
InChIKeyCYBNCYYJKXKTLF-INIZCTEOSA-N
XLogP1.73
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 51.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-amino-5-oxo-5-(4-phenoxyanilino)pentanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-2-amino-5-oxo-5-(4-phenoxyanilino)pentanoyl]amino]acetic acid (CID 24901631) is 2-[[(2S)-2-amino-5-oxo-5-(4-phenoxyanilino)pentanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-2-amino-5-oxo-5-(4-phenoxyanilino)pentanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-2-amino-5-oxo-5-(4-phenoxyanilino)pentanoyl]amino]acetic acid is N[C@@H](CCC(=O)Nc1ccc(Oc2ccccc2)cc1)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(2S)-2-amino-5-oxo-5-(4-phenoxyanilino)pentanoyl]amino]acetic acid?
The InChIKey is CYBNCYYJKXKTLF-INIZCTEOSA-N. The full InChI is InChI=1S/C19H21N3O5/c20-16(19(26)21-12-18(24)25)10-11-17(23)22-13-6-8-15(9-7-13)27-14-4-2-1-3-5-14/h1-9,16H,10-12,20H2,(H,21,26)(H,22,23)(H,24,25)/t16-/m0/s1.
What are the key properties of 2-[[(2S)-2-amino-5-oxo-5-(4-phenoxyanilino)pentanoyl]amino]acetic acid?
2-[[(2S)-2-amino-5-oxo-5-(4-phenoxyanilino)pentanoyl]amino]acetic acid has a molecular weight of 371.39 g/mol, XLogP of 1.73, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-amino-5-oxo-5-(4-phenoxyanilino)pentanoyl]amino]acetic acid is sourced from PubChem (CID 24901631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).