(2S)-4-acetyloxy-2-azaniumylbutanoate

C6H11NO4 — CID 25244888

IUPAC(2S)-4-acetyloxy-2-azaniumylbutanoate
SMILESCC(=O)OCC[C@H]([NH3+])C(=O)[O-]
InChIInChI=1S/C6H11NO4/c1-4(8)11-3-2-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/t5-/m0/s1
InChIKeyFCXZBWSIAGGPCB-YFKPBYRVSA-N
MW161.16 g/mol
LogP-2.70
Rot. Bonds4

About (2S)-4-acetyloxy-2-azaniumylbutanoate

(2S)-4-acetyloxy-2-azaniumylbutanoate (PubChem CID 25244888) has the molecular formula C6H11NO4 and a molecular weight of 161.16 g/mol. Its IUPAC name is (2S)-4-acetyloxy-2-azaniumylbutanoate.

Molecular Properties

Compound Name(2S)-4-acetyloxy-2-azaniumylbutanoate
PubChem CID25244888
Molecular FormulaC6H11NO4
Molecular Weight161.16 g/mol
Exact Mass161.07
IUPAC Name(2S)-4-acetyloxy-2-azaniumylbutanoate
SMILESCC(=O)OCC[C@H]([NH3+])C(=O)[O-]
InChIInChI=1S/C6H11NO4/c1-4(8)11-3-2-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/t5-/m0/s1
InChIKeyFCXZBWSIAGGPCB-YFKPBYRVSA-N
XLogP-2.70
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 5-2.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

O-Succinylhomoserine
CID 439406
Acetylhomoserine
CID 528
O-Acetyl-L-homoserine
CID 439389
L-2-amino-4-(aminooxy)butyrate
CID 25246035
Ethyl 3-aminobutyrate
CID 98103
O-Methylhomoserine
CID 18713
1,4-Dimethyl L-aspartate
CID 111207
Aspartic acid beta-methyl ester
CID 97368
(S)-Diethyl 2-aminosuccinate hydrochloride
CID 18410295
Aspartic acid diethyl ester
CID 166845
3-Amino-4-ethoxy-4-oxobutanoic acid
CID 274180
Aspartic acid, 1,4-diethyl ester
CID 423728

Frequently Asked Questions

What is the IUPAC name of (2S)-4-acetyloxy-2-azaniumylbutanoate?
The IUPAC name of (2S)-4-acetyloxy-2-azaniumylbutanoate (CID 25244888) is (2S)-4-acetyloxy-2-azaniumylbutanoate.
What is the SMILES notation for (2S)-4-acetyloxy-2-azaniumylbutanoate?
The canonical SMILES for (2S)-4-acetyloxy-2-azaniumylbutanoate is CC(=O)OCC[C@H]([NH3+])C(=O)[O-].
What is the InChIKey of (2S)-4-acetyloxy-2-azaniumylbutanoate?
The InChIKey is FCXZBWSIAGGPCB-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H11NO4/c1-4(8)11-3-2-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/t5-/m0/s1.
What are the key properties of (2S)-4-acetyloxy-2-azaniumylbutanoate?
(2S)-4-acetyloxy-2-azaniumylbutanoate has a molecular weight of 161.16 g/mol, XLogP of -2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-acetyloxy-2-azaniumylbutanoate is sourced from PubChem (CID 25244888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).