(2S)-2-[(1,4-dimethylpiperidin-4-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid

C14H27N3O3S — CID 107164845

IUPAC(2S)-2-[(1,4-dimethylpiperidin-4-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)NCC1(C)CCN(C)CC1)C(=O)O
InChIInChI=1S/C14H27N3O3S/c1-14(5-7-17(2)8-6-14)10-15-13(20)16-11(12(18)19)4-9-21-3/h11H,4-10H2,1-3H3,(H,18,19)(H2,15,16,20)/t11-/m0/s1
InChIKeyYQKBEHZNQCKOKL-NSHDSACASA-N
MW317.46 g/mol
LogP1.22
Rot. Bonds7

About (2S)-2-[(1,4-dimethylpiperidin-4-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid

(2S)-2-[(1,4-dimethylpiperidin-4-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 107164845) has the molecular formula C14H27N3O3S and a molecular weight of 317.46 g/mol. Its IUPAC name is (2S)-2-[(1,4-dimethylpiperidin-4-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1,4-dimethylpiperidin-4-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
PubChem CID107164845
Molecular FormulaC14H27N3O3S
Molecular Weight317.46 g/mol
Exact Mass317.18
IUPAC Name(2S)-2-[(1,4-dimethylpiperidin-4-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)NCC1(C)CCN(C)CC1)C(=O)O
InChIInChI=1S/C14H27N3O3S/c1-14(5-7-17(2)8-6-14)10-15-13(20)16-11(12(18)19)4-9-21-3/h11H,4-10H2,1-3H3,(H,18,19)(H2,15,16,20)/t11-/m0/s1
InChIKeyYQKBEHZNQCKOKL-NSHDSACASA-N
XLogP1.22
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(1,4-dimethylpiperidin-4-yl)methylcarbamoylamino]-3-hydroxypropanoic acid
CID 107164775
(2S)-2-[[1-(dimethylamino)cyclobutyl]methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 105419519
2-[(4-ethyl-4-methylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 63162019
(2S)-2-[(4-methylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 2017199
(2R)-2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910338
(2R)-5-amino-2-[(1-methylcyclopentyl)methylcarbamoylamino]-5-oxopentanoic acid
CID 107830897
4-[(1,4-dimethylpiperidin-4-yl)methylcarbamoylamino]-2-hydroxybutanoic acid
CID 107841534
4-methylsulfanyl-2-[(2-oxo-2-piperidin-1-ylethyl)carbamoylamino]butanoic acid
CID 45253519
(2S)-4-methylsulfanyl-2-(2-morpholin-4-ylethylcarbamoylamino)butanoic acid
CID 2017769
(2R)-2-[(1-methylcyclohexyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910190
4-methylsulfanyl-2-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid
CID 113364544
(2S)-2-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 104764201

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1,4-dimethylpiperidin-4-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[(1,4-dimethylpiperidin-4-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid (CID 107164845) is (2S)-2-[(1,4-dimethylpiperidin-4-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[(1,4-dimethylpiperidin-4-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[(1,4-dimethylpiperidin-4-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)NCC1(C)CCN(C)CC1)C(=O)O.
What is the InChIKey of (2S)-2-[(1,4-dimethylpiperidin-4-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is YQKBEHZNQCKOKL-NSHDSACASA-N. The full InChI is InChI=1S/C14H27N3O3S/c1-14(5-7-17(2)8-6-14)10-15-13(20)16-11(12(18)19)4-9-21-3/h11H,4-10H2,1-3H3,(H,18,19)(H2,15,16,20)/t11-/m0/s1.
What are the key properties of (2S)-2-[(1,4-dimethylpiperidin-4-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid?
(2S)-2-[(1,4-dimethylpiperidin-4-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 317.46 g/mol, XLogP of 1.22, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1,4-dimethylpiperidin-4-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 107164845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).