(2S)-2-[(1,2-dimethylpiperidin-4-yl)carbamoylamino]pentanoic acid

C13H25N3O3 — CID 107567367

IUPAC(2S)-2-[(1,2-dimethylpiperidin-4-yl)carbamoylamino]pentanoic acid
SMILESCCC[C@H](NC(=O)NC1CCN(C)C(C)C1)C(=O)O
InChIInChI=1S/C13H25N3O3/c1-4-5-11(12(17)18)15-13(19)14-10-6-7-16(3)9(2)8-10/h9-11H,4-8H2,1-3H3,(H,17,18)(H2,14,15,19)/t9?,10?,11-/m0/s1
InChIKeyDTIZWLHPNDICDE-ILDUYXDCSA-N
MW271.36 g/mol
LogP1.02
Rot. Bonds5

About (2S)-2-[(1,2-dimethylpiperidin-4-yl)carbamoylamino]pentanoic acid

(2S)-2-[(1,2-dimethylpiperidin-4-yl)carbamoylamino]pentanoic acid (PubChem CID 107567367) has the molecular formula C13H25N3O3 and a molecular weight of 271.36 g/mol. Its IUPAC name is (2S)-2-[(1,2-dimethylpiperidin-4-yl)carbamoylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1,2-dimethylpiperidin-4-yl)carbamoylamino]pentanoic acid
PubChem CID107567367
Molecular FormulaC13H25N3O3
Molecular Weight271.36 g/mol
Exact Mass271.19
IUPAC Name(2S)-2-[(1,2-dimethylpiperidin-4-yl)carbamoylamino]pentanoic acid
SMILESCCC[C@H](NC(=O)NC1CCN(C)C(C)C1)C(=O)O
InChIInChI=1S/C13H25N3O3/c1-4-5-11(12(17)18)15-13(19)14-10-6-7-16(3)9(2)8-10/h9-11H,4-8H2,1-3H3,(H,17,18)(H2,14,15,19)/t9?,10?,11-/m0/s1
InChIKeyDTIZWLHPNDICDE-ILDUYXDCSA-N
XLogP1.02
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(1-methylpyrrolidin-3-yl)carbamoylamino]pentanoic acid
CID 107566455
(2R)-2-(cyclopropylcarbamoylamino)pentanoic acid
CID 107564781
(2R)-2-amino-N-(1,2-dimethylpiperidin-4-yl)pentanamide
CID 103814653
2-[(3,5-dimethylcyclohexyl)carbamoylamino]pentanoic acid
CID 64732149
(2S)-2-[(1-cyclopropylpyrrolidin-3-yl)carbamoylamino]pentanoic acid
CID 107566680
(2R)-2-(cyclooctylcarbamoylamino)pentanoic acid
CID 107565953
(2S)-2-[(4-ethylcyclohexyl)carbamoylamino]pentanoic acid
CID 107566467
2-[(1-methylpiperidin-4-yl)carbamoylamino]pentanedioic acid
CID 61198418
(2S)-4-hydroxy-2-[(1-methylpiperidin-4-yl)carbamoylamino]butanoic acid
CID 107826156
2-[(2-methylpyrrolidine-1-carbonyl)amino]pentanoic acid
CID 61207647
(2S)-5-amino-2-[(3-methylcyclopentyl)carbamoylamino]-5-oxopentanoic acid
CID 104937664
4-hydroxy-2-[(1-methylpyrrolidin-3-yl)carbamoylamino]butanoic acid
CID 54949791

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1,2-dimethylpiperidin-4-yl)carbamoylamino]pentanoic acid?
The IUPAC name of (2S)-2-[(1,2-dimethylpiperidin-4-yl)carbamoylamino]pentanoic acid (CID 107567367) is (2S)-2-[(1,2-dimethylpiperidin-4-yl)carbamoylamino]pentanoic acid.
What is the SMILES notation for (2S)-2-[(1,2-dimethylpiperidin-4-yl)carbamoylamino]pentanoic acid?
The canonical SMILES for (2S)-2-[(1,2-dimethylpiperidin-4-yl)carbamoylamino]pentanoic acid is CCC[C@H](NC(=O)NC1CCN(C)C(C)C1)C(=O)O.
What is the InChIKey of (2S)-2-[(1,2-dimethylpiperidin-4-yl)carbamoylamino]pentanoic acid?
The InChIKey is DTIZWLHPNDICDE-ILDUYXDCSA-N. The full InChI is InChI=1S/C13H25N3O3/c1-4-5-11(12(17)18)15-13(19)14-10-6-7-16(3)9(2)8-10/h9-11H,4-8H2,1-3H3,(H,17,18)(H2,14,15,19)/t9?,10?,11-/m0/s1.
What are the key properties of (2S)-2-[(1,2-dimethylpiperidin-4-yl)carbamoylamino]pentanoic acid?
(2S)-2-[(1,2-dimethylpiperidin-4-yl)carbamoylamino]pentanoic acid has a molecular weight of 271.36 g/mol, XLogP of 1.02, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1,2-dimethylpiperidin-4-yl)carbamoylamino]pentanoic acid is sourced from PubChem (CID 107567367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).