4-[[methyl(thiolan-3-yl)carbamoyl]-propan-2-ylamino]butanoic acid

C13H24N2O3S — CID 61197986

IUPAC4-[[methyl(thiolan-3-yl)carbamoyl]-propan-2-ylamino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)C(=O)N(C)C1CCSC1
InChIInChI=1S/C13H24N2O3S/c1-10(2)15(7-4-5-12(16)17)13(18)14(3)11-6-8-19-9-11/h10-11H,4-9H2,1-3H3,(H,16,17)
InChIKeyTUYRVYHKABSJNU-UHFFFAOYSA-N
MW288.41 g/mol
LogP2.12
Rot. Bonds6

About 4-[[methyl(thiolan-3-yl)carbamoyl]-propan-2-ylamino]butanoic acid

4-[[methyl(thiolan-3-yl)carbamoyl]-propan-2-ylamino]butanoic acid (PubChem CID 61197986) has the molecular formula C13H24N2O3S and a molecular weight of 288.41 g/mol. Its IUPAC name is 4-[[methyl(thiolan-3-yl)carbamoyl]-propan-2-ylamino]butanoic acid.

Molecular Properties

Compound Name4-[[methyl(thiolan-3-yl)carbamoyl]-propan-2-ylamino]butanoic acid
PubChem CID61197986
Molecular FormulaC13H24N2O3S
Molecular Weight288.41 g/mol
Exact Mass288.15
IUPAC Name4-[[methyl(thiolan-3-yl)carbamoyl]-propan-2-ylamino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)C(=O)N(C)C1CCSC1
InChIInChI=1S/C13H24N2O3S/c1-10(2)15(7-4-5-12(16)17)13(18)14(3)11-6-8-19-9-11/h10-11H,4-9H2,1-3H3,(H,16,17)
InChIKeyTUYRVYHKABSJNU-UHFFFAOYSA-N
XLogP2.12
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[cyclopropyl(2-hydroxyethyl)carbamoyl]-propan-2-ylamino]butanoic acid
CID 54995027
3-[[methyl-(4-methylcyclohexyl)carbamoyl]-propan-2-ylamino]propanoic acid
CID 61439474
2-[cyclopropyl-[methyl(thiolan-3-yl)carbamoyl]amino]acetic acid
CID 54978899
4-[methyl(thian-3-yl)amino]butanoic acid
CID 65068282
4-[methyl(thiolan-3-yl)amino]pentanoic acid
CID 62215066
4-[[cyclopentylmethyl(methyl)carbamoyl]-propan-2-ylamino]butanoic acid
CID 63655749
4-[propan-2-yl-[propan-2-yl(propyl)carbamoyl]amino]butanoic acid
CID 61196397
4-[[ethyl(propan-2-yl)carbamoyl]-propan-2-ylamino]butanoic acid
CID 61195639
2-[ethyl-[methyl(thiolan-3-yl)carbamoyl]amino]acetic acid
CID 61198741
3-[1-[methyl(thiolan-3-yl)carbamoyl]piperidin-4-yl]propanoic acid
CID 62215737
(2R)-2-amino-N-methyl-N-[(3S)-thiolan-3-yl]propanamide
CID 93279074
4-[[cyclopropylmethyl(propan-2-yl)carbamoyl]-methylamino]butanoic acid
CID 55000266

Frequently Asked Questions

What is the IUPAC name of 4-[[methyl(thiolan-3-yl)carbamoyl]-propan-2-ylamino]butanoic acid?
The IUPAC name of 4-[[methyl(thiolan-3-yl)carbamoyl]-propan-2-ylamino]butanoic acid (CID 61197986) is 4-[[methyl(thiolan-3-yl)carbamoyl]-propan-2-ylamino]butanoic acid.
What is the SMILES notation for 4-[[methyl(thiolan-3-yl)carbamoyl]-propan-2-ylamino]butanoic acid?
The canonical SMILES for 4-[[methyl(thiolan-3-yl)carbamoyl]-propan-2-ylamino]butanoic acid is CC(C)N(CCCC(=O)O)C(=O)N(C)C1CCSC1.
What is the InChIKey of 4-[[methyl(thiolan-3-yl)carbamoyl]-propan-2-ylamino]butanoic acid?
The InChIKey is TUYRVYHKABSJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3S/c1-10(2)15(7-4-5-12(16)17)13(18)14(3)11-6-8-19-9-11/h10-11H,4-9H2,1-3H3,(H,16,17).
What are the key properties of 4-[[methyl(thiolan-3-yl)carbamoyl]-propan-2-ylamino]butanoic acid?
4-[[methyl(thiolan-3-yl)carbamoyl]-propan-2-ylamino]butanoic acid has a molecular weight of 288.41 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl(thiolan-3-yl)carbamoyl]-propan-2-ylamino]butanoic acid is sourced from PubChem (CID 61197986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).