2-[2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]ethoxy]acetic acid

C9H18N2O4S — CID 104908717

IUPAC2-[2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]ethoxy]acetic acid
SMILESCSCC[C@@H](N)C(=O)NCCOCC(=O)O
InChIInChI=1S/C9H18N2O4S/c1-16-5-2-7(10)9(14)11-3-4-15-6-8(12)13/h7H,2-6,10H2,1H3,(H,11,14)(H,12,13)/t7-/m1/s1
InChIKeyXBIZOZJJHMZLHW-SSDOTTSWSA-N
MW250.32 g/mol
LogP-0.72
Rot. Bonds9

About 2-[2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]ethoxy]acetic acid

2-[2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]ethoxy]acetic acid (PubChem CID 104908717) has the molecular formula C9H18N2O4S and a molecular weight of 250.32 g/mol. Its IUPAC name is 2-[2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]ethoxy]acetic acid
PubChem CID104908717
Molecular FormulaC9H18N2O4S
Molecular Weight250.32 g/mol
Exact Mass250.10
IUPAC Name2-[2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]ethoxy]acetic acid
SMILESCSCC[C@@H](N)C(=O)NCCOCC(=O)O
InChIInChI=1S/C9H18N2O4S/c1-16-5-2-7(10)9(14)11-3-4-15-6-8(12)13/h7H,2-6,10H2,1H3,(H,11,14)(H,12,13)/t7-/m1/s1
InChIKeyXBIZOZJJHMZLHW-SSDOTTSWSA-N
XLogP-0.72
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 5-0.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]-4-methylsulfanylbutanamide
CID 106236591
2-[2-[(2-amino-4-methoxybutanoyl)amino]ethoxy]acetic acid
CID 79456586
(2S)-2-amino-4-methylsulfanyl-N-(2-methylsulfanylethyl)butanamide
CID 63959512
(2R)-2-amino-4-methylsulfanyl-N-(2-propan-2-yloxyethyl)butanamide
CID 104909037
4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]butanoic acid
CID 104907974
2-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]ethoxy]acetic acid
CID 79457033
(2S)-2-amino-N-[2-(carbamoylamino)ethyl]-4-methylsulfanylbutanamide
CID 81432984
(2S)-2-amino-N-(4-ethoxybutyl)-4-methylsulfanylbutanamide;hydrochloride
CID 119288799
(2S)-2-amino-N-(cyanomethyl)-4-methylsulfanylbutanamide
CID 61252327
(2S)-2-amino-4-methylsulfanyl-N-(6-methylsulfanylhexyl)butanamide
CID 114125345
2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetic acid
CID 7019095
(2S)-2-amino-N-[2-(diethylamino)ethyl]-4-methylsulfanylbutanamide
CID 61148645

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]ethoxy]acetic acid?
The IUPAC name of 2-[2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]ethoxy]acetic acid (CID 104908717) is 2-[2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]ethoxy]acetic acid is CSCC[C@@H](N)C(=O)NCCOCC(=O)O.
What is the InChIKey of 2-[2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]ethoxy]acetic acid?
The InChIKey is XBIZOZJJHMZLHW-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H18N2O4S/c1-16-5-2-7(10)9(14)11-3-4-15-6-8(12)13/h7H,2-6,10H2,1H3,(H,11,14)(H,12,13)/t7-/m1/s1.
What are the key properties of 2-[2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]ethoxy]acetic acid?
2-[2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]ethoxy]acetic acid has a molecular weight of 250.32 g/mol, XLogP of -0.72, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]ethoxy]acetic acid is sourced from PubChem (CID 104908717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).