(2S)-2-amino-5-oxo-5-[4-(4-pyrrol-1-ylphenoxy)anilino]pentanoic acid

C21H21N3O4 — CID 24901628

IUPAC(2S)-2-amino-5-oxo-5-[4-(4-pyrrol-1-ylphenoxy)anilino]pentanoic acid
SMILESN[C@@H](CCC(=O)Nc1ccc(Oc2ccc(-n3cccc3)cc2)cc1)C(=O)O
InChIInChI=1S/C21H21N3O4/c22-19(21(26)27)11-12-20(25)23-15-3-7-17(8-4-15)28-18-9-5-16(6-10-18)24-13-1-2-14-24/h1-10,13-14,19H,11-12,22H2,(H,23,25)(H,26,27)/t19-/m0/s1
InChIKeyRHEVQSPDLQYXFY-IBGZPJMESA-N
MW379.42 g/mol
LogP3.40
Rot. Bonds8

About (2S)-2-amino-5-oxo-5-[4-(4-pyrrol-1-ylphenoxy)anilino]pentanoic acid

(2S)-2-amino-5-oxo-5-[4-(4-pyrrol-1-ylphenoxy)anilino]pentanoic acid (PubChem CID 24901628) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is (2S)-2-amino-5-oxo-5-[4-(4-pyrrol-1-ylphenoxy)anilino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-oxo-5-[4-(4-pyrrol-1-ylphenoxy)anilino]pentanoic acid
PubChem CID24901628
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name(2S)-2-amino-5-oxo-5-[4-(4-pyrrol-1-ylphenoxy)anilino]pentanoic acid
SMILESN[C@@H](CCC(=O)Nc1ccc(Oc2ccc(-n3cccc3)cc2)cc1)C(=O)O
InChIInChI=1S/C21H21N3O4/c22-19(21(26)27)11-12-20(25)23-15-3-7-17(8-4-15)28-18-9-5-16(6-10-18)24-13-1-2-14-24/h1-10,13-14,19H,11-12,22H2,(H,23,25)(H,26,27)/t19-/m0/s1
InChIKeyRHEVQSPDLQYXFY-IBGZPJMESA-N
XLogP3.40
TPSA106.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-oxo-5-[4-(4-pyrrol-1-ylphenoxy)anilino]pentanoic acid?
The IUPAC name of (2S)-2-amino-5-oxo-5-[4-(4-pyrrol-1-ylphenoxy)anilino]pentanoic acid (CID 24901628) is (2S)-2-amino-5-oxo-5-[4-(4-pyrrol-1-ylphenoxy)anilino]pentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-oxo-5-[4-(4-pyrrol-1-ylphenoxy)anilino]pentanoic acid?
The canonical SMILES for (2S)-2-amino-5-oxo-5-[4-(4-pyrrol-1-ylphenoxy)anilino]pentanoic acid is N[C@@H](CCC(=O)Nc1ccc(Oc2ccc(-n3cccc3)cc2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-oxo-5-[4-(4-pyrrol-1-ylphenoxy)anilino]pentanoic acid?
The InChIKey is RHEVQSPDLQYXFY-IBGZPJMESA-N. The full InChI is InChI=1S/C21H21N3O4/c22-19(21(26)27)11-12-20(25)23-15-3-7-17(8-4-15)28-18-9-5-16(6-10-18)24-13-1-2-14-24/h1-10,13-14,19H,11-12,22H2,(H,23,25)(H,26,27)/t19-/m0/s1.
What are the key properties of (2S)-2-amino-5-oxo-5-[4-(4-pyrrol-1-ylphenoxy)anilino]pentanoic acid?
(2S)-2-amino-5-oxo-5-[4-(4-pyrrol-1-ylphenoxy)anilino]pentanoic acid has a molecular weight of 379.42 g/mol, XLogP of 3.40, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-oxo-5-[4-(4-pyrrol-1-ylphenoxy)anilino]pentanoic acid is sourced from PubChem (CID 24901628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).