2-[[(3S)-2-hydroxy-3-(methylamino)hexanoyl]amino]acetic acid

C9H18N2O4 — CID 58605244

IUPAC2-[[(3S)-2-hydroxy-3-(methylamino)hexanoyl]amino]acetic acid
SMILESCCC[C@H](NC)C(O)C(=O)NCC(=O)O
InChIInChI=1S/C9H18N2O4/c1-3-4-6(10-2)8(14)9(15)11-5-7(12)13/h6,8,10,14H,3-5H2,1-2H3,(H,11,15)(H,12,13)/t6-,8?/m0/s1
InChIKeyGKTHXJGZXNQRKF-UUEFVBAFSA-N
MW218.25 g/mol
LogP-1.06
Rot. Bonds7

About 2-[[(3S)-2-hydroxy-3-(methylamino)hexanoyl]amino]acetic acid

2-[[(3S)-2-hydroxy-3-(methylamino)hexanoyl]amino]acetic acid (PubChem CID 58605244) has the molecular formula C9H18N2O4 and a molecular weight of 218.25 g/mol. Its IUPAC name is 2-[[(3S)-2-hydroxy-3-(methylamino)hexanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(3S)-2-hydroxy-3-(methylamino)hexanoyl]amino]acetic acid
PubChem CID58605244
Molecular FormulaC9H18N2O4
Molecular Weight218.25 g/mol
Exact Mass218.13
IUPAC Name2-[[(3S)-2-hydroxy-3-(methylamino)hexanoyl]amino]acetic acid
SMILESCCC[C@H](NC)C(O)C(=O)NCC(=O)O
InChIInChI=1S/C9H18N2O4/c1-3-4-6(10-2)8(14)9(15)11-5-7(12)13/h6,8,10,14H,3-5H2,1-2H3,(H,11,15)(H,12,13)/t6-,8?/m0/s1
InChIKeyGKTHXJGZXNQRKF-UUEFVBAFSA-N
XLogP-1.06
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 5-1.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-2-hydroxy-3-(methylamino)hexanoyl]amino]acetic acid?
The IUPAC name of 2-[[(3S)-2-hydroxy-3-(methylamino)hexanoyl]amino]acetic acid (CID 58605244) is 2-[[(3S)-2-hydroxy-3-(methylamino)hexanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(3S)-2-hydroxy-3-(methylamino)hexanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(3S)-2-hydroxy-3-(methylamino)hexanoyl]amino]acetic acid is CCC[C@H](NC)C(O)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(3S)-2-hydroxy-3-(methylamino)hexanoyl]amino]acetic acid?
The InChIKey is GKTHXJGZXNQRKF-UUEFVBAFSA-N. The full InChI is InChI=1S/C9H18N2O4/c1-3-4-6(10-2)8(14)9(15)11-5-7(12)13/h6,8,10,14H,3-5H2,1-2H3,(H,11,15)(H,12,13)/t6-,8?/m0/s1.
What are the key properties of 2-[[(3S)-2-hydroxy-3-(methylamino)hexanoyl]amino]acetic acid?
2-[[(3S)-2-hydroxy-3-(methylamino)hexanoyl]amino]acetic acid has a molecular weight of 218.25 g/mol, XLogP of -1.06, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-2-hydroxy-3-(methylamino)hexanoyl]amino]acetic acid is sourced from PubChem (CID 58605244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).