(3S)-3-amino-4-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid

C11H21N3O4 — CID 90919288

IUPAC(3S)-3-amino-4-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid
SMILESN[C@@H](CC(=O)O)C(=O)NCCCN1CCOCC1
InChIInChI=1S/C11H21N3O4/c12-9(8-10(15)16)11(17)13-2-1-3-14-4-6-18-7-5-14/h9H,1-8,12H2,(H,13,17)(H,15,16)/t9-/m0/s1
InChIKeySSWJHLMFMPZWHJ-VIFPVBQESA-N
MW259.31 g/mol
LogP-1.37
Rot. Bonds7

About (3S)-3-amino-4-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid

(3S)-3-amino-4-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid (PubChem CID 90919288) has the molecular formula C11H21N3O4 and a molecular weight of 259.31 g/mol. Its IUPAC name is (3S)-3-amino-4-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid
PubChem CID90919288
Molecular FormulaC11H21N3O4
Molecular Weight259.31 g/mol
Exact Mass259.15
IUPAC Name(3S)-3-amino-4-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid
SMILESN[C@@H](CC(=O)O)C(=O)NCCCN1CCOCC1
InChIInChI=1S/C11H21N3O4/c12-9(8-10(15)16)11(17)13-2-1-3-14-4-6-18-7-5-14/h9H,1-8,12H2,(H,13,17)(H,15,16)/t9-/m0/s1
InChIKeySSWJHLMFMPZWHJ-VIFPVBQESA-N
XLogP-1.37
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 5-1.37
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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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid (CID 90919288) is (3S)-3-amino-4-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid is N[C@@H](CC(=O)O)C(=O)NCCCN1CCOCC1.
What is the InChIKey of (3S)-3-amino-4-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid?
The InChIKey is SSWJHLMFMPZWHJ-VIFPVBQESA-N. The full InChI is InChI=1S/C11H21N3O4/c12-9(8-10(15)16)11(17)13-2-1-3-14-4-6-18-7-5-14/h9H,1-8,12H2,(H,13,17)(H,15,16)/t9-/m0/s1.
What are the key properties of (3S)-3-amino-4-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid?
(3S)-3-amino-4-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid has a molecular weight of 259.31 g/mol, XLogP of -1.37, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid is sourced from PubChem (CID 90919288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).