(2S)-2-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid

C12H22N2O4 — CID 104940992

IUPAC(2S)-2-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid
SMILESCC1CN(C(=O)N[C@H](C(=O)O)C(C)C)CCC1O
InChIInChI=1S/C12H22N2O4/c1-7(2)10(11(16)17)13-12(18)14-5-4-9(15)8(3)6-14/h7-10,15H,4-6H2,1-3H3,(H,13,18)(H,16,17)/t8?,9?,10-/m0/s1
InChIKeyGOKLBTWYLNRLBP-RTBKNWGFSA-N
MW258.32 g/mol
LogP0.51
Rot. Bonds3

About (2S)-2-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid

(2S)-2-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid (PubChem CID 104940992) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is (2S)-2-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid
PubChem CID104940992
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name(2S)-2-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid
SMILESCC1CN(C(=O)N[C@H](C(=O)O)C(C)C)CCC1O
InChIInChI=1S/C12H22N2O4/c1-7(2)10(11(16)17)13-12(18)14-5-4-9(15)8(3)6-14/h7-10,15H,4-6H2,1-3H3,(H,13,18)(H,16,17)/t8?,9?,10-/m0/s1
InChIKeyGOKLBTWYLNRLBP-RTBKNWGFSA-N
XLogP0.51
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(S)-3-Methyl-2-[(4-methyl-piperidine-1-carbonyl)-amino]-pentanoic acid
CID 16682089
N-[(4-methylpiperidin-1-yl)carbonyl]isoleucine
CID 4407689
N-[(4-methylpiperidin-1-yl)carbonyl]-D-leucine
CID 7692578
N-[(3,5-dimethylpiperidin-1-yl)carbonyl]-L-leucine
CID 17579063
3-Hydroxy-2-[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid
CID 65530214
3-Methyl-2-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid
CID 65530398
4-Methoxy-2-[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid
CID 65530985
4-Hydroxy-2-[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid
CID 65530988
2-[[3-(Trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid
CID 65531360
3-Hydroxy-2-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid
CID 65531554
4-Hydroxy-2-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid
CID 65532528
(2S)-3-methyl-2-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid
CID 65536792

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid (CID 104940992) is (2S)-2-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid is CC1CN(C(=O)N[C@H](C(=O)O)C(C)C)CCC1O.
What is the InChIKey of (2S)-2-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid?
The InChIKey is GOKLBTWYLNRLBP-RTBKNWGFSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-7(2)10(11(16)17)13-12(18)14-5-4-9(15)8(3)6-14/h7-10,15H,4-6H2,1-3H3,(H,13,18)(H,16,17)/t8?,9?,10-/m0/s1.
What are the key properties of (2S)-2-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid?
(2S)-2-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid has a molecular weight of 258.32 g/mol, XLogP of 0.51, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 104940992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).