(2S)-2-[but-2-ynoyl(methyl)amino]propanoic acid

C8H11NO3 — CID 127019319

IUPAC(2S)-2-[but-2-ynoyl(methyl)amino]propanoic acid
SMILESCC#CC(=O)N(C)[C@@H](C)C(=O)O
InChIInChI=1S/C8H11NO3/c1-4-5-7(10)9(3)6(2)8(11)12/h6H,1-3H3,(H,11,12)/t6-/m0/s1
InChIKeyKPBFZRGJZIPCEM-LURJTMIESA-N
MW169.18 g/mol
LogP-0.06
Rot. Bonds2

About (2S)-2-[but-2-ynoyl(methyl)amino]propanoic acid

(2S)-2-[but-2-ynoyl(methyl)amino]propanoic acid (PubChem CID 127019319) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is (2S)-2-[but-2-ynoyl(methyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[but-2-ynoyl(methyl)amino]propanoic acid
PubChem CID127019319
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name(2S)-2-[but-2-ynoyl(methyl)amino]propanoic acid
SMILESCC#CC(=O)N(C)[C@@H](C)C(=O)O
InChIInChI=1S/C8H11NO3/c1-4-5-7(10)9(3)6(2)8(11)12/h6H,1-3H3,(H,11,12)/t6-/m0/s1
InChIKeyKPBFZRGJZIPCEM-LURJTMIESA-N
XLogP-0.06
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[but-2-ynoyl(methyl)amino]propanoic acid?
The IUPAC name of (2S)-2-[but-2-ynoyl(methyl)amino]propanoic acid (CID 127019319) is (2S)-2-[but-2-ynoyl(methyl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-[but-2-ynoyl(methyl)amino]propanoic acid?
The canonical SMILES for (2S)-2-[but-2-ynoyl(methyl)amino]propanoic acid is CC#CC(=O)N(C)[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[but-2-ynoyl(methyl)amino]propanoic acid?
The InChIKey is KPBFZRGJZIPCEM-LURJTMIESA-N. The full InChI is InChI=1S/C8H11NO3/c1-4-5-7(10)9(3)6(2)8(11)12/h6H,1-3H3,(H,11,12)/t6-/m0/s1.
What are the key properties of (2S)-2-[but-2-ynoyl(methyl)amino]propanoic acid?
(2S)-2-[but-2-ynoyl(methyl)amino]propanoic acid has a molecular weight of 169.18 g/mol, XLogP of -0.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[but-2-ynoyl(methyl)amino]propanoic acid is sourced from PubChem (CID 127019319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).