(2S)-2-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]-4-methylsulfanylbutanamide

C9H19N3O3S — CID 106236591

IUPAC(2S)-2-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)NCCOCC(N)=O
InChIInChI=1S/C9H19N3O3S/c1-16-5-2-7(10)9(14)12-3-4-15-6-8(11)13/h7H,2-6,10H2,1H3,(H2,11,13)(H,12,14)/t7-/m0/s1
InChIKeyFLDGLZHGDIUJPV-ZETCQYMHSA-N
MW249.34 g/mol
LogP-1.32
Rot. Bonds9

About (2S)-2-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]-4-methylsulfanylbutanamide

(2S)-2-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]-4-methylsulfanylbutanamide (PubChem CID 106236591) has the molecular formula C9H19N3O3S and a molecular weight of 249.34 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]-4-methylsulfanylbutanamide
PubChem CID106236591
Molecular FormulaC9H19N3O3S
Molecular Weight249.34 g/mol
Exact Mass249.11
IUPAC Name(2S)-2-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)NCCOCC(N)=O
InChIInChI=1S/C9H19N3O3S/c1-16-5-2-7(10)9(14)12-3-4-15-6-8(11)13/h7H,2-6,10H2,1H3,(H2,11,13)(H,12,14)/t7-/m0/s1
InChIKeyFLDGLZHGDIUJPV-ZETCQYMHSA-N
XLogP-1.32
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 5-1.32
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

2-[2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]ethoxy]acetic acid
CID 104908717
(2S)-2-amino-4-methylsulfanyl-N-(2-methylsulfanylethyl)butanamide
CID 63959512
(2R)-2-amino-4-methylsulfanyl-N-(2-propan-2-yloxyethyl)butanamide
CID 104909037
(2S)-2-amino-N-[2-(carbamoylamino)ethyl]-4-methylsulfanylbutanamide
CID 81432984
2-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]propanamide
CID 106236536
(2S)-2-amino-N-(4-ethoxybutyl)-4-methylsulfanylbutanamide;hydrochloride
CID 119288799
(2S)-2-amino-4-methylsulfanyl-N-(6-methylsulfanylhexyl)butanamide
CID 114125345
(2S)-2-amino-N-[2-(diethylamino)ethyl]-4-methylsulfanylbutanamide
CID 61148645
(2R)-2-amino-N-(2-cyclohexyloxyethyl)-4-methylsulfanylbutanamide
CID 104908500
(2S)-2-amino-4-methylsulfanyl-N-(3-methylsulfanylbutyl)butanamide
CID 103796215
(2S)-2-amino-N-(4-methylpentyl)-4-methylsulfanylbutanamide
CID 61158173
(2S)-2-amino-5-[2-[2-(2-amino-2-oxoethoxy)ethoxy]ethylamino]-N-methylhex-5-enamide
CID 138721411

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]-4-methylsulfanylbutanamide (CID 106236591) is (2S)-2-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]-4-methylsulfanylbutanamide is CSCC[C@H](N)C(=O)NCCOCC(N)=O.
What is the InChIKey of (2S)-2-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]-4-methylsulfanylbutanamide?
The InChIKey is FLDGLZHGDIUJPV-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H19N3O3S/c1-16-5-2-7(10)9(14)12-3-4-15-6-8(11)13/h7H,2-6,10H2,1H3,(H2,11,13)(H,12,14)/t7-/m0/s1.
What are the key properties of (2S)-2-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]-4-methylsulfanylbutanamide?
(2S)-2-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]-4-methylsulfanylbutanamide has a molecular weight of 249.34 g/mol, XLogP of -1.32, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 106236591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).