(2S,3S)-3-methyl-2-[(4-methylsulfonylpiperazine-1-carbonyl)amino]pentanoic acid

C12H23N3O5S — CID 62992431

IUPAC(2S,3S)-3-methyl-2-[(4-methylsulfonylpiperazine-1-carbonyl)amino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)N1CCN(S(C)(=O)=O)CC1)C(=O)O
InChIInChI=1S/C12H23N3O5S/c1-4-9(2)10(11(16)17)13-12(18)14-5-7-15(8-6-14)21(3,19)20/h9-10H,4-8H2,1-3H3,(H,13,18)(H,16,17)/t9-,10-/m0/s1
InChIKeyOSXZBRXQHZYDRN-UWVGGRQHSA-N
MW321.40 g/mol
LogP-0.23
Rot. Bonds5

About (2S,3S)-3-methyl-2-[(4-methylsulfonylpiperazine-1-carbonyl)amino]pentanoic acid

(2S,3S)-3-methyl-2-[(4-methylsulfonylpiperazine-1-carbonyl)amino]pentanoic acid (PubChem CID 62992431) has the molecular formula C12H23N3O5S and a molecular weight of 321.40 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[(4-methylsulfonylpiperazine-1-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-[(4-methylsulfonylpiperazine-1-carbonyl)amino]pentanoic acid
PubChem CID62992431
Molecular FormulaC12H23N3O5S
Molecular Weight321.40 g/mol
Exact Mass321.14
IUPAC Name(2S,3S)-3-methyl-2-[(4-methylsulfonylpiperazine-1-carbonyl)amino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)N1CCN(S(C)(=O)=O)CC1)C(=O)O
InChIInChI=1S/C12H23N3O5S/c1-4-9(2)10(11(16)17)13-12(18)14-5-7-15(8-6-14)21(3,19)20/h9-10H,4-8H2,1-3H3,(H,13,18)(H,16,17)/t9-,10-/m0/s1
InChIKeyOSXZBRXQHZYDRN-UWVGGRQHSA-N
XLogP-0.23
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R)-3-hydroxy-2-[(4-methylsulfonylpiperazine-1-carbonyl)amino]butanoic acid
CID 104966242
3-hydroxy-2-[(4-methylsulfonylpiperazine-1-carbonyl)amino]butanoic acid
CID 62993106
(2R,3S)-3-methyl-2-(pyrrolidine-1-carbonylamino)pentanoic acid
CID 51420775
3-methyl-2-(piperazine-1-carbonylamino)pentanoic acid
CID 61405662
4-methylsulfonyl-N-pentan-3-ylpiperazine-1-carboxamide
CID 108888440
(2S)-3-methyl-2-[(4-propan-2-ylpiperidine-1-carbonyl)amino]pentanoic acid
CID 103500332
(2S)-2-[(4,4-dimethylpiperidine-1-carbonyl)amino]-3-methylpentanoic acid
CID 62931544
(2S,3S)-2-[(4-aminopiperidine-1-carbonyl)amino]-3-methylpentanoic acid
CID 61402964
(2S)-2-[(4-ethylpiperidine-1-carbonyl)amino]-3-methylpentanoic acid
CID 61422004
(2S)-3-methyl-2-(1,4-thiazepane-4-carbonylamino)pentanoic acid
CID 61423283
(2S)-3-methyl-2-[[4-(methylcarbamoyl)piperidine-1-carbonyl]amino]pentanoic acid
CID 61440255
(2S,3S)-3-methyl-2-[(3,3,4-trimethylpiperazine-1-carbonyl)amino]pentanoic acid
CID 63614221

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[(4-methylsulfonylpiperazine-1-carbonyl)amino]pentanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-[(4-methylsulfonylpiperazine-1-carbonyl)amino]pentanoic acid (CID 62992431) is (2S,3S)-3-methyl-2-[(4-methylsulfonylpiperazine-1-carbonyl)amino]pentanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-[(4-methylsulfonylpiperazine-1-carbonyl)amino]pentanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-[(4-methylsulfonylpiperazine-1-carbonyl)amino]pentanoic acid is CC[C@H](C)[C@H](NC(=O)N1CCN(S(C)(=O)=O)CC1)C(=O)O.
What is the InChIKey of (2S,3S)-3-methyl-2-[(4-methylsulfonylpiperazine-1-carbonyl)amino]pentanoic acid?
The InChIKey is OSXZBRXQHZYDRN-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H23N3O5S/c1-4-9(2)10(11(16)17)13-12(18)14-5-7-15(8-6-14)21(3,19)20/h9-10H,4-8H2,1-3H3,(H,13,18)(H,16,17)/t9-,10-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-[(4-methylsulfonylpiperazine-1-carbonyl)amino]pentanoic acid?
(2S,3S)-3-methyl-2-[(4-methylsulfonylpiperazine-1-carbonyl)amino]pentanoic acid has a molecular weight of 321.40 g/mol, XLogP of -0.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-[(4-methylsulfonylpiperazine-1-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 62992431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).