(2S)-2-[(2,4-dimethylpiperidine-1-carbonyl)amino]pentanedioic acid

C13H22N2O5 — CID 62329876

IUPAC(2S)-2-[(2,4-dimethylpiperidine-1-carbonyl)amino]pentanedioic acid
SMILESCC1CCN(C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(C)C1
InChIInChI=1S/C13H22N2O5/c1-8-5-6-15(9(2)7-8)13(20)14-10(12(18)19)3-4-11(16)17/h8-10H,3-7H2,1-2H3,(H,14,20)(H,16,17)(H,18,19)/t8?,9?,10-/m0/s1
InChIKeyQFEPHIFUBXFHBG-RTBKNWGFSA-N
MW286.33 g/mol
LogP1.13
Rot. Bonds5

About (2S)-2-[(2,4-dimethylpiperidine-1-carbonyl)amino]pentanedioic acid

(2S)-2-[(2,4-dimethylpiperidine-1-carbonyl)amino]pentanedioic acid (PubChem CID 62329876) has the molecular formula C13H22N2O5 and a molecular weight of 286.33 g/mol. Its IUPAC name is (2S)-2-[(2,4-dimethylpiperidine-1-carbonyl)amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(2,4-dimethylpiperidine-1-carbonyl)amino]pentanedioic acid
PubChem CID62329876
Molecular FormulaC13H22N2O5
Molecular Weight286.33 g/mol
Exact Mass286.15
IUPAC Name(2S)-2-[(2,4-dimethylpiperidine-1-carbonyl)amino]pentanedioic acid
SMILESCC1CCN(C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(C)C1
InChIInChI=1S/C13H22N2O5/c1-8-5-6-15(9(2)7-8)13(20)14-10(12(18)19)3-4-11(16)17/h8-10H,3-7H2,1-2H3,(H,14,20)(H,16,17)(H,18,19)/t8?,9?,10-/m0/s1
InChIKeyQFEPHIFUBXFHBG-RTBKNWGFSA-N
XLogP1.13
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(2,4-dimethylpiperidine-1-carbonyl)amino]pentanoic acid
CID 107566820
(2S)-2-[(2,4-dimethylpiperidine-1-carbonyl)amino]hexanoic acid
CID 107145998
(2S)-2-[(2,4-dimethylpiperidine-1-carbonyl)amino]-3-hydroxypropanoic acid
CID 62329877
(2S)-2-[(2-methylpiperidine-1-carbonyl)amino]pentanedioic acid
CID 61187712
(2S)-2-[(2,4-dimethylpiperidine-1-carbonyl)amino]-4-methoxy-4-oxobutanoic acid
CID 63304867
4-[(2,4-dimethylpiperidine-1-carbonyl)amino]-4-oxobutanoic acid
CID 62331638
2-cyclopropyl-2-[(2,4-dimethylpiperidine-1-carbonyl)amino]acetic acid
CID 55107825
6-[(2,4-dimethylpiperidine-1-carbonyl)amino]hexanoic acid
CID 62331104
4-[(2,4-dimethylpiperidine-1-carbonyl)amino]-4-methylpentanoic acid
CID 62332382
2-[(3,4,5-trimethylpiperazine-1-carbonyl)amino]pentanedioic acid
CID 114538855
2-[(2-methylpyrrolidine-1-carbonyl)amino]pentanoic acid
CID 61207647
2-[(3,4-dimethylpiperazine-1-carbonyl)amino]pentanedioic acid
CID 63605099

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,4-dimethylpiperidine-1-carbonyl)amino]pentanedioic acid?
The IUPAC name of (2S)-2-[(2,4-dimethylpiperidine-1-carbonyl)amino]pentanedioic acid (CID 62329876) is (2S)-2-[(2,4-dimethylpiperidine-1-carbonyl)amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[(2,4-dimethylpiperidine-1-carbonyl)amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[(2,4-dimethylpiperidine-1-carbonyl)amino]pentanedioic acid is CC1CCN(C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(C)C1.
What is the InChIKey of (2S)-2-[(2,4-dimethylpiperidine-1-carbonyl)amino]pentanedioic acid?
The InChIKey is QFEPHIFUBXFHBG-RTBKNWGFSA-N. The full InChI is InChI=1S/C13H22N2O5/c1-8-5-6-15(9(2)7-8)13(20)14-10(12(18)19)3-4-11(16)17/h8-10H,3-7H2,1-2H3,(H,14,20)(H,16,17)(H,18,19)/t8?,9?,10-/m0/s1.
What are the key properties of (2S)-2-[(2,4-dimethylpiperidine-1-carbonyl)amino]pentanedioic acid?
(2S)-2-[(2,4-dimethylpiperidine-1-carbonyl)amino]pentanedioic acid has a molecular weight of 286.33 g/mol, XLogP of 1.13, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,4-dimethylpiperidine-1-carbonyl)amino]pentanedioic acid is sourced from PubChem (CID 62329876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).