2-[[(3S)-3-acetamidohept-1-en-2-yl]amino]acetic acid

C11H20N2O3 — CID 89355788

IUPAC2-[[(3S)-3-acetamidohept-1-en-2-yl]amino]acetic acid
SMILESC=C(NCC(=O)O)[C@H](CCCC)NC(C)=O
InChIInChI=1S/C11H20N2O3/c1-4-5-6-10(13-9(3)14)8(2)12-7-11(15)16/h10,12H,2,4-7H2,1,3H3,(H,13,14)(H,15,16)/t10-/m0/s1
InChIKeyCIYQCLJGAMMQES-JTQLQIEISA-N
MW228.29 g/mol
LogP0.87
Rot. Bonds8

About 2-[[(3S)-3-acetamidohept-1-en-2-yl]amino]acetic acid

2-[[(3S)-3-acetamidohept-1-en-2-yl]amino]acetic acid (PubChem CID 89355788) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is 2-[[(3S)-3-acetamidohept-1-en-2-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(3S)-3-acetamidohept-1-en-2-yl]amino]acetic acid
PubChem CID89355788
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Name2-[[(3S)-3-acetamidohept-1-en-2-yl]amino]acetic acid
SMILESC=C(NCC(=O)O)[C@H](CCCC)NC(C)=O
InChIInChI=1S/C11H20N2O3/c1-4-5-6-10(13-9(3)14)8(2)12-7-11(15)16/h10,12H,2,4-7H2,1,3H3,(H,13,14)(H,15,16)/t10-/m0/s1
InChIKeyCIYQCLJGAMMQES-JTQLQIEISA-N
XLogP0.87
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-3-acetamidohept-1-en-2-yl]amino]acetic acid?
The IUPAC name of 2-[[(3S)-3-acetamidohept-1-en-2-yl]amino]acetic acid (CID 89355788) is 2-[[(3S)-3-acetamidohept-1-en-2-yl]amino]acetic acid.
What is the SMILES notation for 2-[[(3S)-3-acetamidohept-1-en-2-yl]amino]acetic acid?
The canonical SMILES for 2-[[(3S)-3-acetamidohept-1-en-2-yl]amino]acetic acid is C=C(NCC(=O)O)[C@H](CCCC)NC(C)=O.
What is the InChIKey of 2-[[(3S)-3-acetamidohept-1-en-2-yl]amino]acetic acid?
The InChIKey is CIYQCLJGAMMQES-JTQLQIEISA-N. The full InChI is InChI=1S/C11H20N2O3/c1-4-5-6-10(13-9(3)14)8(2)12-7-11(15)16/h10,12H,2,4-7H2,1,3H3,(H,13,14)(H,15,16)/t10-/m0/s1.
What are the key properties of 2-[[(3S)-3-acetamidohept-1-en-2-yl]amino]acetic acid?
2-[[(3S)-3-acetamidohept-1-en-2-yl]amino]acetic acid has a molecular weight of 228.29 g/mol, XLogP of 0.87, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-3-acetamidohept-1-en-2-yl]amino]acetic acid is sourced from PubChem (CID 89355788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).