(2S)-4-(4-hydroxyanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid

C17H25N3O5 — CID 7422020

IUPAC(2S)-4-(4-hydroxyanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid
SMILESO=C(C[C@H](NCCCN1CCOCC1)C(=O)O)Nc1ccc(O)cc1
InChIInChI=1S/C17H25N3O5/c21-14-4-2-13(3-5-14)19-16(22)12-15(17(23)24)18-6-1-7-20-8-10-25-11-9-20/h2-5,15,18,21H,1,6-12H2,(H,19,22)(H,23,24)/t15-/m0/s1
InChIKeyIYHXYUDYDHKJMN-HNNXBMFYSA-N
MW351.40 g/mol
LogP0.49
Rot. Bonds9

About (2S)-4-(4-hydroxyanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid

(2S)-4-(4-hydroxyanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid (PubChem CID 7422020) has the molecular formula C17H25N3O5 and a molecular weight of 351.40 g/mol. Its IUPAC name is (2S)-4-(4-hydroxyanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-(4-hydroxyanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid
PubChem CID7422020
Molecular FormulaC17H25N3O5
Molecular Weight351.40 g/mol
Exact Mass351.18
IUPAC Name(2S)-4-(4-hydroxyanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid
SMILESO=C(C[C@H](NCCCN1CCOCC1)C(=O)O)Nc1ccc(O)cc1
InChIInChI=1S/C17H25N3O5/c21-14-4-2-13(3-5-14)19-16(22)12-15(17(23)24)18-6-1-7-20-8-10-25-11-9-20/h2-5,15,18,21H,1,6-12H2,(H,19,22)(H,23,24)/t15-/m0/s1
InChIKeyIYHXYUDYDHKJMN-HNNXBMFYSA-N
XLogP0.49
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 50.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3-morpholin-4-ylpropylamino)-4-oxo-4-(4-propan-2-ylanilino)butanoic acid
CID 18580971
4-(4-ethoxyanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid
CID 16803523
4-(3,4-dichloroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid
CID 4860932
4-(3-chloroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid
CID 2954468
(2R)-2-(3-morpholin-4-ylpropylamino)-4-oxo-4-(2,4,6-trimethylanilino)butanoic acid
CID 7422237
4-(2,5-dichloroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid
CID 4860933
(2S)-4-(4-hydroxyanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid
CID 7591170
(2R)-4-(3-methylanilino)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid
CID 1277380
(2R)-2-(2-morpholin-4-ylethylamino)-4-(3-nitroanilino)-4-oxobutanoic acid
CID 7166204
4-(2-methoxy-4-nitroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid
CID 18858561
4-(4-ethoxy-2-nitroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid
CID 16803574
4-(3-chloro-2-methylanilino)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid
CID 3236231

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(4-hydroxyanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid?
The IUPAC name of (2S)-4-(4-hydroxyanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid (CID 7422020) is (2S)-4-(4-hydroxyanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-(4-hydroxyanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-(4-hydroxyanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid is O=C(C[C@H](NCCCN1CCOCC1)C(=O)O)Nc1ccc(O)cc1.
What is the InChIKey of (2S)-4-(4-hydroxyanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid?
The InChIKey is IYHXYUDYDHKJMN-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H25N3O5/c21-14-4-2-13(3-5-14)19-16(22)12-15(17(23)24)18-6-1-7-20-8-10-25-11-9-20/h2-5,15,18,21H,1,6-12H2,(H,19,22)(H,23,24)/t15-/m0/s1.
What are the key properties of (2S)-4-(4-hydroxyanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid?
(2S)-4-(4-hydroxyanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid has a molecular weight of 351.40 g/mol, XLogP of 0.49, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(4-hydroxyanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid is sourced from PubChem (CID 7422020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).