5-[3-[carbamoyl(methyl)amino]thiolan-2-yl]pentanoic acid

C11H20N2O3S — CID 142891597

IUPAC5-[3-[carbamoyl(methyl)amino]thiolan-2-yl]pentanoic acid
SMILESCN(C(N)=O)C1CCSC1CCCCC(=O)O
InChIInChI=1S/C11H20N2O3S/c1-13(11(12)16)8-6-7-17-9(8)4-2-3-5-10(14)15/h8-9H,2-7H2,1H3,(H2,12,16)(H,14,15)
InChIKeyVLXIYBAWPHRQIH-UHFFFAOYSA-N
MW260.36 g/mol
LogP1.52
Rot. Bonds6

About 5-[3-[carbamoyl(methyl)amino]thiolan-2-yl]pentanoic acid

5-[3-[carbamoyl(methyl)amino]thiolan-2-yl]pentanoic acid (PubChem CID 142891597) has the molecular formula C11H20N2O3S and a molecular weight of 260.36 g/mol. Its IUPAC name is 5-[3-[carbamoyl(methyl)amino]thiolan-2-yl]pentanoic acid.

Molecular Properties

Compound Name5-[3-[carbamoyl(methyl)amino]thiolan-2-yl]pentanoic acid
PubChem CID142891597
Molecular FormulaC11H20N2O3S
Molecular Weight260.36 g/mol
Exact Mass260.12
IUPAC Name5-[3-[carbamoyl(methyl)amino]thiolan-2-yl]pentanoic acid
SMILESCN(C(N)=O)C1CCSC1CCCCC(=O)O
InChIInChI=1S/C11H20N2O3S/c1-13(11(12)16)8-6-7-17-9(8)4-2-3-5-10(14)15/h8-9H,2-7H2,1H3,(H2,12,16)(H,14,15)
InChIKeyVLXIYBAWPHRQIH-UHFFFAOYSA-N
XLogP1.52
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[(2S,3S,4R)-3-amino-4-(15N)azanylthiolan-2-yl]pentanoic acid
CID 10104842
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2-aminoacetic acid
CID 135305544
5-(2-aminocyclopentyl)pentanoic acid
CID 163221565
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2-methylprop-2-enamide
CID 87539040
ethanamine;hexanedioic acid
CID 173189130
5-(3-acetamido-4-methylthiolan-2-yl)pentanoic acid
CID 90446603
5-[(3aS,4S)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid
CID 121337643
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2-iodoacetamide
CID 87060286
4-[methyl(thiane-2-carbonyl)amino]butanoic acid
CID 80594247
5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide;hexanoic acid
CID 175095812
6-[5-[(3aS,4S,6aR)-3-methyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl-methylamino]hexanoic acid
CID 87758083
copper;acetic acid;bis(5-(dithiolan-3-yl)pentanoic acid)
CID 10119482

Frequently Asked Questions

What is the IUPAC name of 5-[3-[carbamoyl(methyl)amino]thiolan-2-yl]pentanoic acid?
The IUPAC name of 5-[3-[carbamoyl(methyl)amino]thiolan-2-yl]pentanoic acid (CID 142891597) is 5-[3-[carbamoyl(methyl)amino]thiolan-2-yl]pentanoic acid.
What is the SMILES notation for 5-[3-[carbamoyl(methyl)amino]thiolan-2-yl]pentanoic acid?
The canonical SMILES for 5-[3-[carbamoyl(methyl)amino]thiolan-2-yl]pentanoic acid is CN(C(N)=O)C1CCSC1CCCCC(=O)O.
What is the InChIKey of 5-[3-[carbamoyl(methyl)amino]thiolan-2-yl]pentanoic acid?
The InChIKey is VLXIYBAWPHRQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3S/c1-13(11(12)16)8-6-7-17-9(8)4-2-3-5-10(14)15/h8-9H,2-7H2,1H3,(H2,12,16)(H,14,15).
What are the key properties of 5-[3-[carbamoyl(methyl)amino]thiolan-2-yl]pentanoic acid?
5-[3-[carbamoyl(methyl)amino]thiolan-2-yl]pentanoic acid has a molecular weight of 260.36 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[carbamoyl(methyl)amino]thiolan-2-yl]pentanoic acid is sourced from PubChem (CID 142891597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).