(2R)-2-[[4-[(dimethylamino)methyl]piperidine-1-carbonyl]amino]-4-methylsulfanylbutanoic acid

C14H27N3O3S — CID 104910106

IUPAC(2R)-2-[[4-[(dimethylamino)methyl]piperidine-1-carbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)N1CCC(CN(C)C)CC1)C(=O)O
InChIInChI=1S/C14H27N3O3S/c1-16(2)10-11-4-7-17(8-5-11)14(20)15-12(13(18)19)6-9-21-3/h11-12H,4-10H2,1-3H3,(H,15,20)(H,18,19)/t12-/m1/s1
InChIKeyIJJUWVVNGDNNTE-GFCCVEGCSA-N
MW317.46 g/mol
LogP1.18
Rot. Bonds7

About (2R)-2-[[4-[(dimethylamino)methyl]piperidine-1-carbonyl]amino]-4-methylsulfanylbutanoic acid

(2R)-2-[[4-[(dimethylamino)methyl]piperidine-1-carbonyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 104910106) has the molecular formula C14H27N3O3S and a molecular weight of 317.46 g/mol. Its IUPAC name is (2R)-2-[[4-[(dimethylamino)methyl]piperidine-1-carbonyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-[(dimethylamino)methyl]piperidine-1-carbonyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID104910106
Molecular FormulaC14H27N3O3S
Molecular Weight317.46 g/mol
Exact Mass317.18
IUPAC Name(2R)-2-[[4-[(dimethylamino)methyl]piperidine-1-carbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)N1CCC(CN(C)C)CC1)C(=O)O
InChIInChI=1S/C14H27N3O3S/c1-16(2)10-11-4-7-17(8-5-11)14(20)15-12(13(18)19)6-9-21-3/h11-12H,4-10H2,1-3H3,(H,15,20)(H,18,19)/t12-/m1/s1
InChIKeyIJJUWVVNGDNNTE-GFCCVEGCSA-N
XLogP1.18
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(4-ethylazepane-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 104910357
2-[[4-[(dimethylamino)methyl]piperidine-1-carbonyl]amino]butanoic acid
CID 54986104
(2S)-2-[(4-methoxypiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 61197467
(2R)-2-[(3-hydroxypyrrolidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 104910273
2-[(3-hydroxypyrrolidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 62942124
(2R)-2-[[4-(methylcarbamoyl)piperidine-1-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 104910015
(2S)-2-[(4-ethoxypiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 61216337
(2S)-2-[(4-methylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 2017199
(2R)-2-[(3-hydroxy-4-methylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 102961918
(2S)-2-[(3-hydroxypiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 61439468
2-[[3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 81474516
4-methylsulfanyl-2-[(3,4,5-trimethylpiperazine-1-carbonyl)amino]butanoic acid
CID 114538840

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[(dimethylamino)methyl]piperidine-1-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[[4-[(dimethylamino)methyl]piperidine-1-carbonyl]amino]-4-methylsulfanylbutanoic acid (CID 104910106) is (2R)-2-[[4-[(dimethylamino)methyl]piperidine-1-carbonyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[[4-[(dimethylamino)methyl]piperidine-1-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[[4-[(dimethylamino)methyl]piperidine-1-carbonyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@@H](NC(=O)N1CCC(CN(C)C)CC1)C(=O)O.
What is the InChIKey of (2R)-2-[[4-[(dimethylamino)methyl]piperidine-1-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is IJJUWVVNGDNNTE-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H27N3O3S/c1-16(2)10-11-4-7-17(8-5-11)14(20)15-12(13(18)19)6-9-21-3/h11-12H,4-10H2,1-3H3,(H,15,20)(H,18,19)/t12-/m1/s1.
What are the key properties of (2R)-2-[[4-[(dimethylamino)methyl]piperidine-1-carbonyl]amino]-4-methylsulfanylbutanoic acid?
(2R)-2-[[4-[(dimethylamino)methyl]piperidine-1-carbonyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 317.46 g/mol, XLogP of 1.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-[(dimethylamino)methyl]piperidine-1-carbonyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 104910106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).