3-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]propanoic acid

C8H13NO3 — CID 30048608

IUPAC3-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]propanoic acid
SMILESC[C@@H]1C[C@@H]1C(=O)NCCC(=O)O
InChIInChI=1S/C8H13NO3/c1-5-4-6(5)8(12)9-3-2-7(10)11/h5-6H,2-4H2,1H3,(H,9,12)(H,10,11)/t5-,6+/m1/s1
InChIKeyGWXSMQMPYSITRF-RITPCOANSA-N
MW171.20 g/mol
LogP0.23
Rot. Bonds4

About 3-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]propanoic acid

3-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]propanoic acid (PubChem CID 30048608) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 3-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]propanoic acid
PubChem CID30048608
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name3-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]propanoic acid
SMILESC[C@@H]1C[C@@H]1C(=O)NCCC(=O)O
InChIInChI=1S/C8H13NO3/c1-5-4-6(5)8(12)9-3-2-7(10)11/h5-6H,2-4H2,1H3,(H,9,12)(H,10,11)/t5-,6+/m1/s1
InChIKeyGWXSMQMPYSITRF-RITPCOANSA-N
XLogP0.23
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]propanoic acid?
The IUPAC name of 3-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]propanoic acid (CID 30048608) is 3-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]propanoic acid is C[C@@H]1C[C@@H]1C(=O)NCCC(=O)O.
What is the InChIKey of 3-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]propanoic acid?
The InChIKey is GWXSMQMPYSITRF-RITPCOANSA-N. The full InChI is InChI=1S/C8H13NO3/c1-5-4-6(5)8(12)9-3-2-7(10)11/h5-6H,2-4H2,1H3,(H,9,12)(H,10,11)/t5-,6+/m1/s1.
What are the key properties of 3-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]propanoic acid?
3-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]propanoic acid has a molecular weight of 171.20 g/mol, XLogP of 0.23, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]propanoic acid is sourced from PubChem (CID 30048608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).