2-[(4-carbamoylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid

C12H21N3O4S — CID 4906300

IUPAC2-[(4-carbamoylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)N1CCC(C(N)=O)CC1)C(=O)O
InChIInChI=1S/C12H21N3O4S/c1-20-7-4-9(11(17)18)14-12(19)15-5-2-8(3-6-15)10(13)16/h8-9H,2-7H2,1H3,(H2,13,16)(H,14,19)(H,17,18)
InChIKeyVYXYKHHSQMKXAM-UHFFFAOYSA-N
MW303.38 g/mol
LogP0.10
Rot. Bonds6

About 2-[(4-carbamoylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid

2-[(4-carbamoylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 4906300) has the molecular formula C12H21N3O4S and a molecular weight of 303.38 g/mol. Its IUPAC name is 2-[(4-carbamoylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(4-carbamoylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID4906300
Molecular FormulaC12H21N3O4S
Molecular Weight303.38 g/mol
Exact Mass303.13
IUPAC Name2-[(4-carbamoylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)N1CCC(C(N)=O)CC1)C(=O)O
InChIInChI=1S/C12H21N3O4S/c1-20-7-4-9(11(17)18)14-12(19)15-5-2-8(3-6-15)10(13)16/h8-9H,2-7H2,1H3,(H2,13,16)(H,14,19)(H,17,18)
InChIKeyVYXYKHHSQMKXAM-UHFFFAOYSA-N
XLogP0.10
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-carbamoylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[(4-carbamoylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid (CID 4906300) is 2-[(4-carbamoylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(4-carbamoylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[(4-carbamoylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)N1CCC(C(N)=O)CC1)C(=O)O.
What is the InChIKey of 2-[(4-carbamoylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is VYXYKHHSQMKXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O4S/c1-20-7-4-9(11(17)18)14-12(19)15-5-2-8(3-6-15)10(13)16/h8-9H,2-7H2,1H3,(H2,13,16)(H,14,19)(H,17,18).
What are the key properties of 2-[(4-carbamoylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid?
2-[(4-carbamoylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 303.38 g/mol, XLogP of 0.10, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-carbamoylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 4906300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).