3-(butan-2-ylamino)-2-oxo-3-(sulfanylamino)propanamide

C7H15N3O2S — CID 143362206

IUPAC3-(butan-2-ylamino)-2-oxo-3-(sulfanylamino)propanamide
SMILESCCC(C)NC(NS)C(=O)C(N)=O
InChIInChI=1S/C7H15N3O2S/c1-3-4(2)9-7(10-13)5(11)6(8)12/h4,7,9-10,13H,3H2,1-2H3,(H2,8,12)
InChIKeyMJIPKOOYJBHYKH-UHFFFAOYSA-N
MW205.28 g/mol
LogP-0.81
Rot. Bonds6

About 3-(butan-2-ylamino)-2-oxo-3-(sulfanylamino)propanamide

3-(butan-2-ylamino)-2-oxo-3-(sulfanylamino)propanamide (PubChem CID 143362206) has the molecular formula C7H15N3O2S and a molecular weight of 205.28 g/mol. Its IUPAC name is 3-(butan-2-ylamino)-2-oxo-3-(sulfanylamino)propanamide.

Molecular Properties

Compound Name3-(butan-2-ylamino)-2-oxo-3-(sulfanylamino)propanamide
PubChem CID143362206
Molecular FormulaC7H15N3O2S
Molecular Weight205.28 g/mol
Exact Mass205.09
IUPAC Name3-(butan-2-ylamino)-2-oxo-3-(sulfanylamino)propanamide
SMILESCCC(C)NC(NS)C(=O)C(N)=O
InChIInChI=1S/C7H15N3O2S/c1-3-4(2)9-7(10-13)5(11)6(8)12/h4,7,9-10,13H,3H2,1-2H3,(H2,8,12)
InChIKeyMJIPKOOYJBHYKH-UHFFFAOYSA-N
XLogP-0.81
TPSA84.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 5-0.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N'-[(2R)-butan-2-yl]oxamide
CID 124605597
(2R)-2-[[(2S)-butan-2-yl]amino]propanoic acid
CID 93054816
N-butan-2-ylbutan-2-amine;sulfuric acid
CID 138397269
(4S)-5-amino-4-(butan-2-ylamino)-5-oxopentanoic acid
CID 87360410
ethyl 4-amino-3-(butan-2-ylamino)-4-oxobutanoate
CID 66432765
3-ethyl-2-oxopentanamide
CID 21120726
2-(butan-2-ylamino)-3-methylbutanoic acid
CID 12837669
3-methyl-2-(sulfanylamino)butanamide
CID 166473642
2-(butan-2-ylamino)-N',N'-dimethylbutanediamide
CID 66431267
6-amino-2-(butan-2-ylamino)hexanamide
CID 129101574
(Z)-2-(2-butan-2-ylhydrazinyl)but-2-enamide
CID 126599345
(2S)-2-[[(2S)-butan-2-yl]amino]-4-sulfanylbutanoic acid
CID 88802141

Frequently Asked Questions

What is the IUPAC name of 3-(butan-2-ylamino)-2-oxo-3-(sulfanylamino)propanamide?
The IUPAC name of 3-(butan-2-ylamino)-2-oxo-3-(sulfanylamino)propanamide (CID 143362206) is 3-(butan-2-ylamino)-2-oxo-3-(sulfanylamino)propanamide.
What is the SMILES notation for 3-(butan-2-ylamino)-2-oxo-3-(sulfanylamino)propanamide?
The canonical SMILES for 3-(butan-2-ylamino)-2-oxo-3-(sulfanylamino)propanamide is CCC(C)NC(NS)C(=O)C(N)=O.
What is the InChIKey of 3-(butan-2-ylamino)-2-oxo-3-(sulfanylamino)propanamide?
The InChIKey is MJIPKOOYJBHYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N3O2S/c1-3-4(2)9-7(10-13)5(11)6(8)12/h4,7,9-10,13H,3H2,1-2H3,(H2,8,12).
What are the key properties of 3-(butan-2-ylamino)-2-oxo-3-(sulfanylamino)propanamide?
3-(butan-2-ylamino)-2-oxo-3-(sulfanylamino)propanamide has a molecular weight of 205.28 g/mol, XLogP of -0.81, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butan-2-ylamino)-2-oxo-3-(sulfanylamino)propanamide is sourced from PubChem (CID 143362206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).