(2S)-2-acetamido-4-methylpentanoic acid;2-(4-chlorophenyl)-2-morpholin-4-ylethanamine

C20H32ClN3O4 — CID 160657514

IUPAC(2S)-2-acetamido-4-methylpentanoic acid;2-(4-chlorophenyl)-2-morpholin-4-ylethanamine
SMILESCC(=O)N[C@@H](CC(C)C)C(=O)O.NCC(c1ccc(Cl)cc1)N1CCOCC1
InChIInChI=1S/C12H17ClN2O.C8H15NO3/c13-11-3-1-10(2-4-11)12(9-14)15-5-7-16-8-6-15;1-5(2)4-7(8(11)12)9-6(3)10/h1-4,12H,5-9,14H2;5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t;7-/m.0/s1
InChIKeyRLFXCLLAQZMSMO-ZLTKDMPESA-N
MW413.95 g/mol
LogP2.29
Rot. Bonds7

About (2S)-2-acetamido-4-methylpentanoic acid;2-(4-chlorophenyl)-2-morpholin-4-ylethanamine

(2S)-2-acetamido-4-methylpentanoic acid;2-(4-chlorophenyl)-2-morpholin-4-ylethanamine (PubChem CID 160657514) has the molecular formula C20H32ClN3O4 and a molecular weight of 413.95 g/mol. Its IUPAC name is (2S)-2-acetamido-4-methylpentanoic acid;2-(4-chlorophenyl)-2-morpholin-4-ylethanamine.

Molecular Properties

Compound Name(2S)-2-acetamido-4-methylpentanoic acid;2-(4-chlorophenyl)-2-morpholin-4-ylethanamine
PubChem CID160657514
Molecular FormulaC20H32ClN3O4
Molecular Weight413.95 g/mol
Exact Mass413.21
IUPAC Name(2S)-2-acetamido-4-methylpentanoic acid;2-(4-chlorophenyl)-2-morpholin-4-ylethanamine
SMILESCC(=O)N[C@@H](CC(C)C)C(=O)O.NCC(c1ccc(Cl)cc1)N1CCOCC1
InChIInChI=1S/C12H17ClN2O.C8H15NO3/c13-11-3-1-10(2-4-11)12(9-14)15-5-7-16-8-6-15;1-5(2)4-7(8(11)12)9-6(3)10/h1-4,12H,5-9,14H2;5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t;7-/m.0/s1
InChIKeyRLFXCLLAQZMSMO-ZLTKDMPESA-N
XLogP2.29
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.95
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-acetamido-4-methylpentanoic acid;2-(4-chlorophenyl)-2-morpholin-4-ylethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-amino-N-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]propanamide
CID 119867147
1-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-3-(2-methylpropyl)urea
CID 110621889
N-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]propanamide
CID 47459894
2-(4-chlorophenyl)-2-pyrrolidin-1-ylethanamine;oxalic acid
CID 45075211
N-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(methylamino)propanamide;dihydrochloride
CID 119867154
2-(4-methoxyphenyl)-2-morpholin-4-ylethanamine;oxalic acid
CID 171156320
2-amino-N-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-methylpropanamide
CID 119867125
(2S)-2-(acetyl(15N)amino)-4-methylpentanoic acid
CID 102053397
(1S,2S)-1-(4-chlorophenyl)-2-morpholin-4-ylpropan-1-ol
CID 177420176
3-(4-chlorophenyl)-2-morpholin-4-ylbutan-1-amine
CID 82092700
2-amino-N-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-3-phenylpropanamide;dihydrochloride
CID 119867130
(E)-N-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-phenylprop-2-enamide
CID 110302697

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-4-methylpentanoic acid;2-(4-chlorophenyl)-2-morpholin-4-ylethanamine?
The IUPAC name of (2S)-2-acetamido-4-methylpentanoic acid;2-(4-chlorophenyl)-2-morpholin-4-ylethanamine (CID 160657514) is (2S)-2-acetamido-4-methylpentanoic acid;2-(4-chlorophenyl)-2-morpholin-4-ylethanamine.
What is the SMILES notation for (2S)-2-acetamido-4-methylpentanoic acid;2-(4-chlorophenyl)-2-morpholin-4-ylethanamine?
The canonical SMILES for (2S)-2-acetamido-4-methylpentanoic acid;2-(4-chlorophenyl)-2-morpholin-4-ylethanamine is CC(=O)N[C@@H](CC(C)C)C(=O)O.NCC(c1ccc(Cl)cc1)N1CCOCC1.
What is the InChIKey of (2S)-2-acetamido-4-methylpentanoic acid;2-(4-chlorophenyl)-2-morpholin-4-ylethanamine?
The InChIKey is RLFXCLLAQZMSMO-ZLTKDMPESA-N. The full InChI is InChI=1S/C12H17ClN2O.C8H15NO3/c13-11-3-1-10(2-4-11)12(9-14)15-5-7-16-8-6-15;1-5(2)4-7(8(11)12)9-6(3)10/h1-4,12H,5-9,14H2;5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t;7-/m.0/s1.
What are the key properties of (2S)-2-acetamido-4-methylpentanoic acid;2-(4-chlorophenyl)-2-morpholin-4-ylethanamine?
(2S)-2-acetamido-4-methylpentanoic acid;2-(4-chlorophenyl)-2-morpholin-4-ylethanamine has a molecular weight of 413.95 g/mol, XLogP of 2.29, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-4-methylpentanoic acid;2-(4-chlorophenyl)-2-morpholin-4-ylethanamine is sourced from PubChem (CID 160657514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).