2-[1-[3-(butan-2-ylamino)-3-oxopropyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid

C13H19N3O4S — CID 62403103

IUPAC2-[1-[3-(butan-2-ylamino)-3-oxopropyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid
SMILESCCC(C)NC(=O)CCn1ccc(=O)nc1SCC(=O)O
InChIInChI=1S/C13H19N3O4S/c1-3-9(2)14-10(17)4-6-16-7-5-11(18)15-13(16)21-8-12(19)20/h5,7,9H,3-4,6,8H2,1-2H3,(H,14,17)(H,19,20)
InChIKeyUSYICIMBGKMMHU-UHFFFAOYSA-N
MW313.38 g/mol
LogP0.72
Rot. Bonds8

About 2-[1-[3-(butan-2-ylamino)-3-oxopropyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid

2-[1-[3-(butan-2-ylamino)-3-oxopropyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid (PubChem CID 62403103) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 2-[1-[3-(butan-2-ylamino)-3-oxopropyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-[3-(butan-2-ylamino)-3-oxopropyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid
PubChem CID62403103
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name2-[1-[3-(butan-2-ylamino)-3-oxopropyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid
SMILESCCC(C)NC(=O)CCn1ccc(=O)nc1SCC(=O)O
InChIInChI=1S/C13H19N3O4S/c1-3-9(2)14-10(17)4-6-16-7-5-11(18)15-13(16)21-8-12(19)20/h5,7,9H,3-4,6,8H2,1-2H3,(H,14,17)(H,19,20)
InChIKeyUSYICIMBGKMMHU-UHFFFAOYSA-N
XLogP0.72
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-[3-(butan-2-ylamino)-3-oxopropyl]-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81337578
2-[[4-[3-(butan-2-ylamino)-3-oxopropyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62896005
2-[1-[3-(dimethylamino)propyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 62402584
2-(4-oxo-1-pentan-2-ylpyrimidin-2-yl)sulfanylacetic acid
CID 62403638
3-[5-[(1S)-1-aminoethyl]imidazol-1-yl]-N-butan-2-ylpropanamide
CID 104942629
2-[1-[(4-methylcyclohexyl)methyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 63243473
2-[1-[3-(dimethylamino)-2,2-dimethylpropyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 62402942
2-[1-(1-cyclohexylpropyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 62407401
N-[(2R)-butan-2-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 28699058
N-[(2S)-butan-2-yl]-2-[3-[2-[2-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]ethyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 98274736
2-[1-(dicyclopropylmethyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 62403816
2-[1-[(4-methyl-3-pyridinyl)methyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 114957567

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(butan-2-ylamino)-3-oxopropyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-[3-(butan-2-ylamino)-3-oxopropyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid (CID 62403103) is 2-[1-[3-(butan-2-ylamino)-3-oxopropyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-[3-(butan-2-ylamino)-3-oxopropyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-[3-(butan-2-ylamino)-3-oxopropyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid is CCC(C)NC(=O)CCn1ccc(=O)nc1SCC(=O)O.
What is the InChIKey of 2-[1-[3-(butan-2-ylamino)-3-oxopropyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid?
The InChIKey is USYICIMBGKMMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-3-9(2)14-10(17)4-6-16-7-5-11(18)15-13(16)21-8-12(19)20/h5,7,9H,3-4,6,8H2,1-2H3,(H,14,17)(H,19,20).
What are the key properties of 2-[1-[3-(butan-2-ylamino)-3-oxopropyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid?
2-[1-[3-(butan-2-ylamino)-3-oxopropyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid has a molecular weight of 313.38 g/mol, XLogP of 0.72, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(butan-2-ylamino)-3-oxopropyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid is sourced from PubChem (CID 62403103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).