2-[3-(carbamoylamino)-3-oxopropyl]sulfanylbutanoic acid

C8H14N2O4S — CID 105353276

IUPAC2-[3-(carbamoylamino)-3-oxopropyl]sulfanylbutanoic acid
SMILESCCC(SCCC(=O)NC(N)=O)C(=O)O
InChIInChI=1S/C8H14N2O4S/c1-2-5(7(12)13)15-4-3-6(11)10-8(9)14/h5H,2-4H2,1H3,(H,12,13)(H3,9,10,11,14)
InChIKeyQESUYJAKAMRVBI-UHFFFAOYSA-N
MW234.28 g/mol
LogP0.17
Rot. Bonds6

About 2-[3-(carbamoylamino)-3-oxopropyl]sulfanylbutanoic acid

2-[3-(carbamoylamino)-3-oxopropyl]sulfanylbutanoic acid (PubChem CID 105353276) has the molecular formula C8H14N2O4S and a molecular weight of 234.28 g/mol. Its IUPAC name is 2-[3-(carbamoylamino)-3-oxopropyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name2-[3-(carbamoylamino)-3-oxopropyl]sulfanylbutanoic acid
PubChem CID105353276
Molecular FormulaC8H14N2O4S
Molecular Weight234.28 g/mol
Exact Mass234.07
IUPAC Name2-[3-(carbamoylamino)-3-oxopropyl]sulfanylbutanoic acid
SMILESCCC(SCCC(=O)NC(N)=O)C(=O)O
InChIInChI=1S/C8H14N2O4S/c1-2-5(7(12)13)15-4-3-6(11)10-8(9)14/h5H,2-4H2,1H3,(H,12,13)(H3,9,10,11,14)
InChIKeyQESUYJAKAMRVBI-UHFFFAOYSA-N
XLogP0.17
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(carbamoylamino)-3-oxopropyl]sulfanyl-3-methylbutanoic acid
CID 105354164
2-undecylsulfanylbutanoic acid
CID 175534549
2-[3-(carbamoylamino)-3-oxopropyl]sulfanylacetic acid
CID 43352250
N-carbamoyloctanamide
CID 24740663
2-(4-fluorobutylsulfanyl)butanoic acid
CID 87339883
2-[4-(dimethylamino)-4-oxobutyl]sulfanylbutanoic acid
CID 105352978
2-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanylbutanoic acid
CID 105353336
2-(1-amino-1-oxobutan-2-yl)sulfanylbutanoic acid
CID 105353104
2-(2-amino-2-methylpropyl)sulfanylbutanoic acid
CID 66228973
2-[3-(2-ethylhexylamino)-3-oxopropyl]sulfanylbutanedioic acid
CID 101147657
2-(4,4-difluoropentylsulfanyl)butanoic acid
CID 87340871
2-[[3-(carbamoylamino)-3-oxopropyl]-ethylamino]acetic acid
CID 61011603

Frequently Asked Questions

What is the IUPAC name of 2-[3-(carbamoylamino)-3-oxopropyl]sulfanylbutanoic acid?
The IUPAC name of 2-[3-(carbamoylamino)-3-oxopropyl]sulfanylbutanoic acid (CID 105353276) is 2-[3-(carbamoylamino)-3-oxopropyl]sulfanylbutanoic acid.
What is the SMILES notation for 2-[3-(carbamoylamino)-3-oxopropyl]sulfanylbutanoic acid?
The canonical SMILES for 2-[3-(carbamoylamino)-3-oxopropyl]sulfanylbutanoic acid is CCC(SCCC(=O)NC(N)=O)C(=O)O.
What is the InChIKey of 2-[3-(carbamoylamino)-3-oxopropyl]sulfanylbutanoic acid?
The InChIKey is QESUYJAKAMRVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O4S/c1-2-5(7(12)13)15-4-3-6(11)10-8(9)14/h5H,2-4H2,1H3,(H,12,13)(H3,9,10,11,14).
What are the key properties of 2-[3-(carbamoylamino)-3-oxopropyl]sulfanylbutanoic acid?
2-[3-(carbamoylamino)-3-oxopropyl]sulfanylbutanoic acid has a molecular weight of 234.28 g/mol, XLogP of 0.17, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(carbamoylamino)-3-oxopropyl]sulfanylbutanoic acid is sourced from PubChem (CID 105353276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).