(2S,3S)-2-[(4-aminopiperidine-1-carbonyl)amino]-3-methylpentanoic acid

C12H23N3O3 — CID 61402964

IUPAC(2S,3S)-2-[(4-aminopiperidine-1-carbonyl)amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)N1CCC(N)CC1)C(=O)O
InChIInChI=1S/C12H23N3O3/c1-3-8(2)10(11(16)17)14-12(18)15-6-4-9(13)5-7-15/h8-10H,3-7,13H2,1-2H3,(H,14,18)(H,16,17)/t8-,10-/m0/s1
InChIKeyOLUFJKTYMMNUPE-WPRPVWTQSA-N
MW257.33 g/mol
LogP0.62
Rot. Bonds4

About (2S,3S)-2-[(4-aminopiperidine-1-carbonyl)amino]-3-methylpentanoic acid

(2S,3S)-2-[(4-aminopiperidine-1-carbonyl)amino]-3-methylpentanoic acid (PubChem CID 61402964) has the molecular formula C12H23N3O3 and a molecular weight of 257.33 g/mol. Its IUPAC name is (2S,3S)-2-[(4-aminopiperidine-1-carbonyl)amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[(4-aminopiperidine-1-carbonyl)amino]-3-methylpentanoic acid
PubChem CID61402964
Molecular FormulaC12H23N3O3
Molecular Weight257.33 g/mol
Exact Mass257.17
IUPAC Name(2S,3S)-2-[(4-aminopiperidine-1-carbonyl)amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)N1CCC(N)CC1)C(=O)O
InChIInChI=1S/C12H23N3O3/c1-3-8(2)10(11(16)17)14-12(18)15-6-4-9(13)5-7-15/h8-10H,3-7,13H2,1-2H3,(H,14,18)(H,16,17)/t8-,10-/m0/s1
InChIKeyOLUFJKTYMMNUPE-WPRPVWTQSA-N
XLogP0.62
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(4-ethylpiperidine-1-carbonyl)amino]-3-methylpentanoic acid
CID 61422004
(2S)-3-methyl-2-[(4-propan-2-ylpiperidine-1-carbonyl)amino]pentanoic acid
CID 103500332
(2R,3S)-3-methyl-2-(pyrrolidine-1-carbonylamino)pentanoic acid
CID 51420775
3-methyl-2-[[4-(methylcarbamoyl)piperidine-1-carbonyl]amino]pentanoic acid
CID 61440018
(2S)-3-methyl-2-[[4-(methylcarbamoyl)piperidine-1-carbonyl]amino]pentanoic acid
CID 61440255
(2S)-2-[(4,4-dimethylpiperidine-1-carbonyl)amino]-3-methylpentanoic acid
CID 62931544
3-methyl-2-(piperazine-1-carbonylamino)pentanoic acid
CID 61405662
(2S)-3-methyl-2-(1,4-thiazepane-4-carbonylamino)pentanoic acid
CID 61423283
(2S,3S)-3-methyl-2-[(4-methylsulfonylpiperazine-1-carbonyl)amino]pentanoic acid
CID 62992431
2-[(3-methoxypiperidine-1-carbonyl)amino]-3-methylpentanoic acid
CID 102963015
(2S,3S)-2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonylamino)-3-methylpentanoic acid
CID 63155222
(2S)-2-[(4-aminopiperidine-1-carbonyl)amino]hexanoic acid
CID 107145596

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(4-aminopiperidine-1-carbonyl)amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[(4-aminopiperidine-1-carbonyl)amino]-3-methylpentanoic acid (CID 61402964) is (2S,3S)-2-[(4-aminopiperidine-1-carbonyl)amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[(4-aminopiperidine-1-carbonyl)amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[(4-aminopiperidine-1-carbonyl)amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)N1CCC(N)CC1)C(=O)O.
What is the InChIKey of (2S,3S)-2-[(4-aminopiperidine-1-carbonyl)amino]-3-methylpentanoic acid?
The InChIKey is OLUFJKTYMMNUPE-WPRPVWTQSA-N. The full InChI is InChI=1S/C12H23N3O3/c1-3-8(2)10(11(16)17)14-12(18)15-6-4-9(13)5-7-15/h8-10H,3-7,13H2,1-2H3,(H,14,18)(H,16,17)/t8-,10-/m0/s1.
What are the key properties of (2S,3S)-2-[(4-aminopiperidine-1-carbonyl)amino]-3-methylpentanoic acid?
(2S,3S)-2-[(4-aminopiperidine-1-carbonyl)amino]-3-methylpentanoic acid has a molecular weight of 257.33 g/mol, XLogP of 0.62, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(4-aminopiperidine-1-carbonyl)amino]-3-methylpentanoic acid is sourced from PubChem (CID 61402964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).