(3S)-3-amino-4-oxo-4-prop-1-en-2-yloxybutanoic acid

C7H11NO4 — CID 139715673

IUPAC(3S)-3-amino-4-oxo-4-prop-1-en-2-yloxybutanoic acid
SMILESC=C(C)OC(=O)[C@@H](N)CC(=O)O
InChIInChI=1S/C7H11NO4/c1-4(2)12-7(11)5(8)3-6(9)10/h5H,1,3,8H2,2H3,(H,9,10)/t5-/m0/s1
InChIKeyWLRWFDQDRYDYNY-YFKPBYRVSA-N
MW173.17 g/mol
LogP-0.13
Rot. Bonds4

About (3S)-3-amino-4-oxo-4-prop-1-en-2-yloxybutanoic acid

(3S)-3-amino-4-oxo-4-prop-1-en-2-yloxybutanoic acid (PubChem CID 139715673) has the molecular formula C7H11NO4 and a molecular weight of 173.17 g/mol. Its IUPAC name is (3S)-3-amino-4-oxo-4-prop-1-en-2-yloxybutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-oxo-4-prop-1-en-2-yloxybutanoic acid
PubChem CID139715673
Molecular FormulaC7H11NO4
Molecular Weight173.17 g/mol
Exact Mass173.07
IUPAC Name(3S)-3-amino-4-oxo-4-prop-1-en-2-yloxybutanoic acid
SMILESC=C(C)OC(=O)[C@@H](N)CC(=O)O
InChIInChI=1S/C7H11NO4/c1-4(2)12-7(11)5(8)3-6(9)10/h5H,1,3,8H2,2H3,(H,9,10)/t5-/m0/s1
InChIKeyWLRWFDQDRYDYNY-YFKPBYRVSA-N
XLogP-0.13
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

4-acetyloxy-3-amino-4-oxobutanoic acid
CID 22496678
(3S)-3-amino-4-aminooxy-4-oxobutanoic acid
CID 20575901
(3S)-3-amino-4-[(2R)-2-amino-3-sulfanylpropanoyl]oxy-4-oxobutanoic acid
CID 57296161
(3R)-3-amino-4-oxo-4-prop-2-enoxybutanoic acid
CID 142645674
3-amino-4-methylsilyloxy-4-oxobutanoic acid
CID 173082181
3-amino-4-decanoyloxy-4-oxobutanoic acid
CID 87121453
4-(2-amino-3-carboxypropanoyl)oxy-3,3-diethoxy-4-oxobutanoic acid
CID 122603255
(2S)-2-aminobutanedioic acid;2-oxopropanoic acid
CID 87851778
acetyl chloride;2-aminobutanedioic acid
CID 174930999
(3S)-3-hydroxy-4-methylpent-4-enoic acid
CID 75481565
diacetyl (2S)-2-aminobutanedioate
CID 57235306
CID 131864134
CID 131864134

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-oxo-4-prop-1-en-2-yloxybutanoic acid?
The IUPAC name of (3S)-3-amino-4-oxo-4-prop-1-en-2-yloxybutanoic acid (CID 139715673) is (3S)-3-amino-4-oxo-4-prop-1-en-2-yloxybutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-oxo-4-prop-1-en-2-yloxybutanoic acid?
The canonical SMILES for (3S)-3-amino-4-oxo-4-prop-1-en-2-yloxybutanoic acid is C=C(C)OC(=O)[C@@H](N)CC(=O)O.
What is the InChIKey of (3S)-3-amino-4-oxo-4-prop-1-en-2-yloxybutanoic acid?
The InChIKey is WLRWFDQDRYDYNY-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H11NO4/c1-4(2)12-7(11)5(8)3-6(9)10/h5H,1,3,8H2,2H3,(H,9,10)/t5-/m0/s1.
What are the key properties of (3S)-3-amino-4-oxo-4-prop-1-en-2-yloxybutanoic acid?
(3S)-3-amino-4-oxo-4-prop-1-en-2-yloxybutanoic acid has a molecular weight of 173.17 g/mol, XLogP of -0.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-oxo-4-prop-1-en-2-yloxybutanoic acid is sourced from PubChem (CID 139715673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).