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

C8H18N4O2S — CID 81432984

IUPAC(2S)-2-amino-N-[2-(carbamoylamino)ethyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)NCCNC(N)=O
InChIInChI=1S/C8H18N4O2S/c1-15-5-2-6(9)7(13)11-3-4-12-8(10)14/h6H,2-5,9H2,1H3,(H,11,13)(H3,10,12,14)/t6-/m0/s1
InChIKeyQLJSCGBMGWXEEN-LURJTMIESA-N
MW234.32 g/mol
LogP-1.15
Rot. Bonds7

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

(2S)-2-amino-N-[2-(carbamoylamino)ethyl]-4-methylsulfanylbutanamide (PubChem CID 81432984) has the molecular formula C8H18N4O2S and a molecular weight of 234.32 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-(carbamoylamino)ethyl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-(carbamoylamino)ethyl]-4-methylsulfanylbutanamide
PubChem CID81432984
Molecular FormulaC8H18N4O2S
Molecular Weight234.32 g/mol
Exact Mass234.12
IUPAC Name(2S)-2-amino-N-[2-(carbamoylamino)ethyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)NCCNC(N)=O
InChIInChI=1S/C8H18N4O2S/c1-15-5-2-6(9)7(13)11-3-4-12-8(10)14/h6H,2-5,9H2,1H3,(H,11,13)(H3,10,12,14)/t6-/m0/s1
InChIKeyQLJSCGBMGWXEEN-LURJTMIESA-N
XLogP-1.15
TPSA110.24 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 5-1.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-4-methylsulfanyl-N-(2-methylsulfanylethyl)butanamide
CID 63959512
(2S)-2-amino-4-methylsulfanyl-N-(6-methylsulfanylhexyl)butanamide
CID 114125345
(2S)-2-amino-4-methylsulfanyl-N-(3-methylsulfanylbutyl)butanamide
CID 103796215
(2S)-2-amino-N-(4-methylpentyl)-4-methylsulfanylbutanamide
CID 61158173
4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]butanoic acid
CID 104907974
(2S)-2-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]-4-methylsulfanylbutanamide
CID 106236591
2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetate
CID 102454632
(2S)-2-amino-N-(cyanomethyl)-4-methylsulfanylbutanamide
CID 61252327
(2R)-2-amino-N-[(2S)-2-hydroxypropyl]-4-methylsulfanylbutanamide
CID 96904293
(2R)-2-amino-N-[3-(ethylamino)-3-oxopropyl]-4-methylsulfanylbutanamide
CID 104909009
(2R)-2-amino-N-(7-methyloctyl)-4-methylsulfanylbutanamide
CID 104908132
(2R)-2-amino-4-methylsulfanyl-N-(2-propan-2-yloxyethyl)butanamide
CID 104909037

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-(carbamoylamino)ethyl]-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-amino-N-[2-(carbamoylamino)ethyl]-4-methylsulfanylbutanamide (CID 81432984) is (2S)-2-amino-N-[2-(carbamoylamino)ethyl]-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[2-(carbamoylamino)ethyl]-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[2-(carbamoylamino)ethyl]-4-methylsulfanylbutanamide is CSCC[C@H](N)C(=O)NCCNC(N)=O.
What is the InChIKey of (2S)-2-amino-N-[2-(carbamoylamino)ethyl]-4-methylsulfanylbutanamide?
The InChIKey is QLJSCGBMGWXEEN-LURJTMIESA-N. The full InChI is InChI=1S/C8H18N4O2S/c1-15-5-2-6(9)7(13)11-3-4-12-8(10)14/h6H,2-5,9H2,1H3,(H,11,13)(H3,10,12,14)/t6-/m0/s1.
What are the key properties of (2S)-2-amino-N-[2-(carbamoylamino)ethyl]-4-methylsulfanylbutanamide?
(2S)-2-amino-N-[2-(carbamoylamino)ethyl]-4-methylsulfanylbutanamide has a molecular weight of 234.32 g/mol, XLogP of -1.15, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-(carbamoylamino)ethyl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 81432984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).