(2S)-2-acetamido-4-azaniumylbutanoate

C6H12N2O3 — CID 86289281

IUPAC(2S)-2-acetamido-4-azaniumylbutanoate
SMILESCC(=O)N[C@@H](CC[NH3+])C(=O)[O-]
InChIInChI=1S/C6H12N2O3/c1-4(9)8-5(2-3-7)6(10)11/h5H,2-3,7H2,1H3,(H,8,9)(H,10,11)/t5-/m0/s1
InChIKeySUUKRBBXVBJLSS-YFKPBYRVSA-N
MW160.17 g/mol
LogP-3.13
Rot. Bonds4

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

(2S)-2-acetamido-4-azaniumylbutanoate (PubChem CID 86289281) has the molecular formula C6H12N2O3 and a molecular weight of 160.17 g/mol. Its IUPAC name is (2S)-2-acetamido-4-azaniumylbutanoate.

Molecular Properties

Compound Name(2S)-2-acetamido-4-azaniumylbutanoate
PubChem CID86289281
Molecular FormulaC6H12N2O3
Molecular Weight160.17 g/mol
Exact Mass160.08
IUPAC Name(2S)-2-acetamido-4-azaniumylbutanoate
SMILESCC(=O)N[C@@H](CC[NH3+])C(=O)[O-]
InChIInChI=1S/C6H12N2O3/c1-4(9)8-5(2-3-7)6(10)11/h5H,2-3,7H2,1H3,(H,8,9)(H,10,11)/t5-/m0/s1
InChIKeySUUKRBBXVBJLSS-YFKPBYRVSA-N
XLogP-3.13
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 5-3.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-4-azaniumylbutanoate?
The IUPAC name of (2S)-2-acetamido-4-azaniumylbutanoate (CID 86289281) is (2S)-2-acetamido-4-azaniumylbutanoate.
What is the SMILES notation for (2S)-2-acetamido-4-azaniumylbutanoate?
The canonical SMILES for (2S)-2-acetamido-4-azaniumylbutanoate is CC(=O)N[C@@H](CC[NH3+])C(=O)[O-].
What is the InChIKey of (2S)-2-acetamido-4-azaniumylbutanoate?
The InChIKey is SUUKRBBXVBJLSS-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H12N2O3/c1-4(9)8-5(2-3-7)6(10)11/h5H,2-3,7H2,1H3,(H,8,9)(H,10,11)/t5-/m0/s1.
What are the key properties of (2S)-2-acetamido-4-azaniumylbutanoate?
(2S)-2-acetamido-4-azaniumylbutanoate has a molecular weight of 160.17 g/mol, XLogP of -3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-4-azaniumylbutanoate is sourced from PubChem (CID 86289281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).