(2S)-3-methyl-2-(3-morpholin-4-ylpropylcarbamoylamino)butanoic acid

C13H25N3O4 — CID 7529272

IUPAC(2S)-3-methyl-2-(3-morpholin-4-ylpropylcarbamoylamino)butanoic acid
SMILESCC(C)[C@H](NC(=O)NCCCN1CCOCC1)C(=O)O
InChIInChI=1S/C13H25N3O4/c1-10(2)11(12(17)18)15-13(19)14-4-3-5-16-6-8-20-9-7-16/h10-11H,3-9H2,1-2H3,(H,17,18)(H2,14,15,19)/t11-/m0/s1
InChIKeyXDUBVBBNCRKPKT-NSHDSACASA-N
MW287.36 g/mol
LogP0.12
Rot. Bonds7

About (2S)-3-methyl-2-(3-morpholin-4-ylpropylcarbamoylamino)butanoic acid

(2S)-3-methyl-2-(3-morpholin-4-ylpropylcarbamoylamino)butanoic acid (PubChem CID 7529272) has the molecular formula C13H25N3O4 and a molecular weight of 287.36 g/mol. Its IUPAC name is (2S)-3-methyl-2-(3-morpholin-4-ylpropylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-(3-morpholin-4-ylpropylcarbamoylamino)butanoic acid
PubChem CID7529272
Molecular FormulaC13H25N3O4
Molecular Weight287.36 g/mol
Exact Mass287.18
IUPAC Name(2S)-3-methyl-2-(3-morpholin-4-ylpropylcarbamoylamino)butanoic acid
SMILESCC(C)[C@H](NC(=O)NCCCN1CCOCC1)C(=O)O
InChIInChI=1S/C13H25N3O4/c1-10(2)11(12(17)18)15-13(19)14-4-3-5-16-6-8-20-9-7-16/h10-11H,3-9H2,1-2H3,(H,17,18)(H2,14,15,19)/t11-/m0/s1
InChIKeyXDUBVBBNCRKPKT-NSHDSACASA-N
XLogP0.12
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-3-methyl-2-(3-morpholin-4-ylpropylcarbamoylamino)pentanoic acid
CID 61196351
(2R)-2-(3-morpholin-4-ylpropylcarbamoylamino)pentanoic acid
CID 107566142
methyl 4-methyl-2-(3-morpholin-4-ylpropylcarbamoylamino)pentanoate
CID 5027932
1-[(E)-3-methylbut-1-enyl]-3-(3-morpholin-4-ylpropyl)urea
CID 108911004
(2S)-2-amino-4-methyl-N-(3-morpholin-4-ylpropyl)pentanamide
CID 61148304
(2R)-4-methyl-2-(2-morpholin-4-ylethylcarbamoylamino)pentanoic acid
CID 78976341
(2S)-2-amino-4-methyl-N-(3-morpholin-4-ylpropyl)pentanamide;dihydrochloride
CID 119827262
6-(3-morpholin-4-ylpropylcarbamoylamino)hexanoic acid
CID 61194288
2-(3-morpholin-4-ylpropylamino)-2-oxoacetic acid
CID 43444981
(2S)-3-methyl-2-[3-(methylamino)propylcarbamoylamino]butanoic acid
CID 61404306
(2S)-2-(3-aminopropylcarbamoylamino)-3-methylbutanoic acid
CID 62275364
methyl 3-methyl-2-(2-morpholin-4-ylethylcarbamoylamino)pentanoate
CID 4221669

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-(3-morpholin-4-ylpropylcarbamoylamino)butanoic acid?
The IUPAC name of (2S)-3-methyl-2-(3-morpholin-4-ylpropylcarbamoylamino)butanoic acid (CID 7529272) is (2S)-3-methyl-2-(3-morpholin-4-ylpropylcarbamoylamino)butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-(3-morpholin-4-ylpropylcarbamoylamino)butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-(3-morpholin-4-ylpropylcarbamoylamino)butanoic acid is CC(C)[C@H](NC(=O)NCCCN1CCOCC1)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-(3-morpholin-4-ylpropylcarbamoylamino)butanoic acid?
The InChIKey is XDUBVBBNCRKPKT-NSHDSACASA-N. The full InChI is InChI=1S/C13H25N3O4/c1-10(2)11(12(17)18)15-13(19)14-4-3-5-16-6-8-20-9-7-16/h10-11H,3-9H2,1-2H3,(H,17,18)(H2,14,15,19)/t11-/m0/s1.
What are the key properties of (2S)-3-methyl-2-(3-morpholin-4-ylpropylcarbamoylamino)butanoic acid?
(2S)-3-methyl-2-(3-morpholin-4-ylpropylcarbamoylamino)butanoic acid has a molecular weight of 287.36 g/mol, XLogP of 0.12, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-(3-morpholin-4-ylpropylcarbamoylamino)butanoic acid is sourced from PubChem (CID 7529272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).