(2R)-2-(3-morpholin-4-ylpropylamino)-4-oxo-4-(2,4,6-trimethylanilino)butanoic acid

C20H31N3O4 — CID 7422237

IUPAC(2R)-2-(3-morpholin-4-ylpropylamino)-4-oxo-4-(2,4,6-trimethylanilino)butanoic acid
SMILESCc1cc(C)c(NC(=O)C[C@@H](NCCCN2CCOCC2)C(=O)O)c(C)c1
InChIInChI=1S/C20H31N3O4/c1-14-11-15(2)19(16(3)12-14)22-18(24)13-17(20(25)26)21-5-4-6-23-7-9-27-10-8-23/h11-12,17,21H,4-10,13H2,1-3H3,(H,22,24)(H,25,26)/t17-/m1/s1
InChIKeyZABQFPRWIXRFJU-QGZVFWFLSA-N
MW377.49 g/mol
LogP1.71
Rot. Bonds9

About (2R)-2-(3-morpholin-4-ylpropylamino)-4-oxo-4-(2,4,6-trimethylanilino)butanoic acid

(2R)-2-(3-morpholin-4-ylpropylamino)-4-oxo-4-(2,4,6-trimethylanilino)butanoic acid (PubChem CID 7422237) has the molecular formula C20H31N3O4 and a molecular weight of 377.49 g/mol. Its IUPAC name is (2R)-2-(3-morpholin-4-ylpropylamino)-4-oxo-4-(2,4,6-trimethylanilino)butanoic acid.

Molecular Properties

Compound Name(2R)-2-(3-morpholin-4-ylpropylamino)-4-oxo-4-(2,4,6-trimethylanilino)butanoic acid
PubChem CID7422237
Molecular FormulaC20H31N3O4
Molecular Weight377.49 g/mol
Exact Mass377.23
IUPAC Name(2R)-2-(3-morpholin-4-ylpropylamino)-4-oxo-4-(2,4,6-trimethylanilino)butanoic acid
SMILESCc1cc(C)c(NC(=O)C[C@@H](NCCCN2CCOCC2)C(=O)O)c(C)c1
InChIInChI=1S/C20H31N3O4/c1-14-11-15(2)19(16(3)12-14)22-18(24)13-17(20(25)26)21-5-4-6-23-7-9-27-10-8-23/h11-12,17,21H,4-10,13H2,1-3H3,(H,22,24)(H,25,26)/t17-/m1/s1
InChIKeyZABQFPRWIXRFJU-QGZVFWFLSA-N
XLogP1.71
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-(4-hydroxyanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid
CID 7422020
4-oxo-2-(pentylamino)-4-(2,4,6-trimethylanilino)butanoic acid
CID 16800068
2-(3-morpholin-4-ylpropylamino)-4-oxo-4-(4-propan-2-ylanilino)butanoic acid
CID 18580971
4-(3,4-dichloroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid
CID 4860932
4-(2,5-dichloroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid
CID 4860933
4-(3-chloroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid
CID 2954468
(2R)-4-(3-methylanilino)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid
CID 1277380
4-(4-ethoxyanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid
CID 16803523
4-(2-methoxy-4-nitroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid
CID 18858561
2-[16-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 3090863
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 (2R)-2-(3-morpholin-4-ylpropylamino)-4-oxo-4-(2,4,6-trimethylanilino)butanoic acid?
The IUPAC name of (2R)-2-(3-morpholin-4-ylpropylamino)-4-oxo-4-(2,4,6-trimethylanilino)butanoic acid (CID 7422237) is (2R)-2-(3-morpholin-4-ylpropylamino)-4-oxo-4-(2,4,6-trimethylanilino)butanoic acid.
What is the SMILES notation for (2R)-2-(3-morpholin-4-ylpropylamino)-4-oxo-4-(2,4,6-trimethylanilino)butanoic acid?
The canonical SMILES for (2R)-2-(3-morpholin-4-ylpropylamino)-4-oxo-4-(2,4,6-trimethylanilino)butanoic acid is Cc1cc(C)c(NC(=O)C[C@@H](NCCCN2CCOCC2)C(=O)O)c(C)c1.
What is the InChIKey of (2R)-2-(3-morpholin-4-ylpropylamino)-4-oxo-4-(2,4,6-trimethylanilino)butanoic acid?
The InChIKey is ZABQFPRWIXRFJU-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H31N3O4/c1-14-11-15(2)19(16(3)12-14)22-18(24)13-17(20(25)26)21-5-4-6-23-7-9-27-10-8-23/h11-12,17,21H,4-10,13H2,1-3H3,(H,22,24)(H,25,26)/t17-/m1/s1.
What are the key properties of (2R)-2-(3-morpholin-4-ylpropylamino)-4-oxo-4-(2,4,6-trimethylanilino)butanoic acid?
(2R)-2-(3-morpholin-4-ylpropylamino)-4-oxo-4-(2,4,6-trimethylanilino)butanoic acid has a molecular weight of 377.49 g/mol, XLogP of 1.71, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-morpholin-4-ylpropylamino)-4-oxo-4-(2,4,6-trimethylanilino)butanoic acid is sourced from PubChem (CID 7422237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).