(3S)-3-amino-4-(3,3-diaminopropoxy)-4-oxobutanoic acid

C7H15N3O4 — CID 139681719

IUPAC(3S)-3-amino-4-(3,3-diaminopropoxy)-4-oxobutanoic acid
SMILESNC(N)CCOC(=O)[C@@H](N)CC(=O)O
InChIInChI=1S/C7H15N3O4/c8-4(3-6(11)12)7(13)14-2-1-5(9)10/h4-5H,1-3,8-10H2,(H,11,12)/t4-/m0/s1
InChIKeyOWLGEISRGIIDTK-BYPYZUCNSA-N
MW205.21 g/mol
LogP-2.03
Rot. Bonds6

About (3S)-3-amino-4-(3,3-diaminopropoxy)-4-oxobutanoic acid

(3S)-3-amino-4-(3,3-diaminopropoxy)-4-oxobutanoic acid (PubChem CID 139681719) has the molecular formula C7H15N3O4 and a molecular weight of 205.21 g/mol. Its IUPAC name is (3S)-3-amino-4-(3,3-diaminopropoxy)-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-(3,3-diaminopropoxy)-4-oxobutanoic acid
PubChem CID139681719
Molecular FormulaC7H15N3O4
Molecular Weight205.21 g/mol
Exact Mass205.11
IUPAC Name(3S)-3-amino-4-(3,3-diaminopropoxy)-4-oxobutanoic acid
SMILESNC(N)CCOC(=O)[C@@H](N)CC(=O)O
InChIInChI=1S/C7H15N3O4/c8-4(3-6(11)12)7(13)14-2-1-5(9)10/h4-5H,1-3,8-10H2,(H,11,12)/t4-/m0/s1
InChIKeyOWLGEISRGIIDTK-BYPYZUCNSA-N
XLogP-2.03
TPSA141.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 5-2.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-amino-4-aminooxy-4-oxobutanoic acid
CID 20575901
3-amino-4-[2-[2-(dihydroxyamino)oxyethoxy]ethoxy]-4-oxobutanoic acid
CID 89081234
(3R)-3-amino-4-oxo-4-prop-2-enoxybutanoic acid
CID 142645674
(3S)-3-amino-4-(cyanomethoxy)-4-oxobutanoic acid
CID 54509092
(3S)-3-amino-4-(2,3-dihydroxypropoxy)-4-oxobutanoic acid
CID 54121468
4-acetyloxy-3-amino-4-oxobutanoic acid
CID 22496678
tris(2-aminobutanedioic acid);iron(3+)
CID 10456673
(2S)-2-aminobutanedioic acid;molybdenum
CID 174753178
2-(15N)azanyl(113C)butanedioic acid;hydrochloride
CID 171689483
2-aminobutanedioic acid;selane
CID 174828111
2-aminobutanedioic acid;molybdenum
CID 76550864
azanium (2S)-2-aminobutanedioic acid
CID 10130050

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-(3,3-diaminopropoxy)-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-(3,3-diaminopropoxy)-4-oxobutanoic acid (CID 139681719) is (3S)-3-amino-4-(3,3-diaminopropoxy)-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-(3,3-diaminopropoxy)-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-(3,3-diaminopropoxy)-4-oxobutanoic acid is NC(N)CCOC(=O)[C@@H](N)CC(=O)O.
What is the InChIKey of (3S)-3-amino-4-(3,3-diaminopropoxy)-4-oxobutanoic acid?
The InChIKey is OWLGEISRGIIDTK-BYPYZUCNSA-N. The full InChI is InChI=1S/C7H15N3O4/c8-4(3-6(11)12)7(13)14-2-1-5(9)10/h4-5H,1-3,8-10H2,(H,11,12)/t4-/m0/s1.
What are the key properties of (3S)-3-amino-4-(3,3-diaminopropoxy)-4-oxobutanoic acid?
(3S)-3-amino-4-(3,3-diaminopropoxy)-4-oxobutanoic acid has a molecular weight of 205.21 g/mol, XLogP of -2.03, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-(3,3-diaminopropoxy)-4-oxobutanoic acid is sourced from PubChem (CID 139681719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).