ethyl 2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetate

C9H18N2O3S — CID 5095988

IUPACethyl 2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetate
SMILESCCOC(=O)CNC(=O)C(N)CCSC
InChIInChI=1S/C9H18N2O3S/c1-3-14-8(12)6-11-9(13)7(10)4-5-15-2/h7H,3-6,10H2,1-2H3,(H,11,13)
InChIKeyCSNCNQVYZGYQLG-UHFFFAOYSA-N
MW234.32 g/mol
LogP-0.25
Rot. Bonds7

About ethyl 2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetate

ethyl 2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetate (PubChem CID 5095988) has the molecular formula C9H18N2O3S and a molecular weight of 234.32 g/mol. Its IUPAC name is ethyl 2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetate
PubChem CID5095988
Molecular FormulaC9H18N2O3S
Molecular Weight234.32 g/mol
Exact Mass234.10
IUPAC Nameethyl 2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetate
SMILESCCOC(=O)CNC(=O)C(N)CCSC
InChIInChI=1S/C9H18N2O3S/c1-3-14-8(12)6-11-9(13)7(10)4-5-15-2/h7H,3-6,10H2,1-2H3,(H,11,13)
InChIKeyCSNCNQVYZGYQLG-UHFFFAOYSA-N
XLogP-0.25
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[[(2S)-2-aminopentanoyl]amino]acetate
CID 107568770
2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetate
CID 102454632
(2R)-2-amino-N-(2,2-dimethylbutyl)-4-methylsulfanylbutanamide
CID 103461634
(2S)-2-amino-4-methylsulfanyl-N-(2-methylsulfanylethyl)butanamide
CID 63959512
(2S)-2-amino-N-(2-methyl-2-methylsulfonylpropyl)-4-methylsulfanylbutanamide
CID 79549856
(2S)-2-amino-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide;hydrochloride
CID 119290996
3-amino-4-[(2-ethoxy-2-oxoethyl)amino]-4-oxobutanoic acid
CID 560349
2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetic acid
CID 7019095
(2S)-2-amino-4-methylsulfanyl-N-(3-methylsulfanylbutyl)butanamide
CID 103796215
(2S)-2-amino-N-(4-ethoxybutyl)-4-methylsulfanylbutanamide;hydrochloride
CID 119288799
(2S)-2-amino-N-[2-(carbamoylamino)ethyl]-4-methylsulfanylbutanamide
CID 81432984
(2R)-2-amino-N-(2-methylbutyl)-4-methylsulfanylbutanamide
CID 104908379

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetate?
The IUPAC name of ethyl 2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetate (CID 5095988) is ethyl 2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetate.
What is the SMILES notation for ethyl 2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetate?
The canonical SMILES for ethyl 2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetate is CCOC(=O)CNC(=O)C(N)CCSC.
What is the InChIKey of ethyl 2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetate?
The InChIKey is CSNCNQVYZGYQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O3S/c1-3-14-8(12)6-11-9(13)7(10)4-5-15-2/h7H,3-6,10H2,1-2H3,(H,11,13).
What are the key properties of ethyl 2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetate?
ethyl 2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetate has a molecular weight of 234.32 g/mol, XLogP of -0.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetate is sourced from PubChem (CID 5095988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).