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

C13H23N3O4S — CID 104910015

IUPAC(2R)-2-[[4-(methylcarbamoyl)piperidine-1-carbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCNC(=O)C1CCN(C(=O)N[C@H](CCSC)C(=O)O)CC1
InChIInChI=1S/C13H23N3O4S/c1-14-11(17)9-3-6-16(7-4-9)13(20)15-10(12(18)19)5-8-21-2/h9-10H,3-8H2,1-2H3,(H,14,17)(H,15,20)(H,18,19)/t10-/m1/s1
InChIKeyJJQQKKGBBPGREH-SNVBAGLBSA-N
MW317.41 g/mol
LogP0.36
Rot. Bonds6

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

(2R)-2-[[4-(methylcarbamoyl)piperidine-1-carbonyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 104910015) has the molecular formula C13H23N3O4S and a molecular weight of 317.41 g/mol. Its IUPAC name is (2R)-2-[[4-(methylcarbamoyl)piperidine-1-carbonyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-(methylcarbamoyl)piperidine-1-carbonyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID104910015
Molecular FormulaC13H23N3O4S
Molecular Weight317.41 g/mol
Exact Mass317.14
IUPAC Name(2R)-2-[[4-(methylcarbamoyl)piperidine-1-carbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCNC(=O)C1CCN(C(=O)N[C@H](CCSC)C(=O)O)CC1
InChIInChI=1S/C13H23N3O4S/c1-14-11(17)9-3-6-16(7-4-9)13(20)15-10(12(18)19)5-8-21-2/h9-10H,3-8H2,1-2H3,(H,14,17)(H,15,20)(H,18,19)/t10-/m1/s1
InChIKeyJJQQKKGBBPGREH-SNVBAGLBSA-N
XLogP0.36
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[4-(methylcarbamoyl)piperidine-1-carbonyl]amino]pentanoic acid
CID 107566429
(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-[(dimethylamino)methyl]piperidine-1-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 104910106
(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
(2R)-2-[(4-ethylazepane-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 104910357
(2S)-2-[(3-hydroxypiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 61439468
4-methylsulfanyl-2-[(3,4,5-trimethylpiperazine-1-carbonyl)amino]butanoic acid
CID 114538840
(2S)-4-methylsulfanyl-2-(1,4-thiazepane-4-carbonylamino)butanoic acid
CID 61423138

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-(methylcarbamoyl)piperidine-1-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[[4-(methylcarbamoyl)piperidine-1-carbonyl]amino]-4-methylsulfanylbutanoic acid (CID 104910015) is (2R)-2-[[4-(methylcarbamoyl)piperidine-1-carbonyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[[4-(methylcarbamoyl)piperidine-1-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[[4-(methylcarbamoyl)piperidine-1-carbonyl]amino]-4-methylsulfanylbutanoic acid is CNC(=O)C1CCN(C(=O)N[C@H](CCSC)C(=O)O)CC1.
What is the InChIKey of (2R)-2-[[4-(methylcarbamoyl)piperidine-1-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is JJQQKKGBBPGREH-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H23N3O4S/c1-14-11(17)9-3-6-16(7-4-9)13(20)15-10(12(18)19)5-8-21-2/h9-10H,3-8H2,1-2H3,(H,14,17)(H,15,20)(H,18,19)/t10-/m1/s1.
What are the key properties of (2R)-2-[[4-(methylcarbamoyl)piperidine-1-carbonyl]amino]-4-methylsulfanylbutanoic acid?
(2R)-2-[[4-(methylcarbamoyl)piperidine-1-carbonyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 317.41 g/mol, XLogP of 0.36, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-(methylcarbamoyl)piperidine-1-carbonyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 104910015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).