(2S)-2-(piperidin-4-ylcarbamoylamino)pentanedioic acid

C11H19N3O5 — CID 61402901

IUPAC(2S)-2-(piperidin-4-ylcarbamoylamino)pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)NC1CCNCC1)C(=O)O
InChIInChI=1S/C11H19N3O5/c15-9(16)2-1-8(10(17)18)14-11(19)13-7-3-5-12-6-4-7/h7-8,12H,1-6H2,(H,15,16)(H,17,18)(H2,13,14,19)/t8-/m0/s1
InChIKeyKMBCMQHEDAORFR-QMMMGPOBSA-N
MW273.29 g/mol
LogP-0.64
Rot. Bonds6

About (2S)-2-(piperidin-4-ylcarbamoylamino)pentanedioic acid

(2S)-2-(piperidin-4-ylcarbamoylamino)pentanedioic acid (PubChem CID 61402901) has the molecular formula C11H19N3O5 and a molecular weight of 273.29 g/mol. Its IUPAC name is (2S)-2-(piperidin-4-ylcarbamoylamino)pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-(piperidin-4-ylcarbamoylamino)pentanedioic acid
PubChem CID61402901
Molecular FormulaC11H19N3O5
Molecular Weight273.29 g/mol
Exact Mass273.13
IUPAC Name(2S)-2-(piperidin-4-ylcarbamoylamino)pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)NC1CCNCC1)C(=O)O
InChIInChI=1S/C11H19N3O5/c15-9(16)2-1-8(10(17)18)14-11(19)13-7-3-5-12-6-4-7/h7-8,12H,1-6H2,(H,15,16)(H,17,18)(H2,13,14,19)/t8-/m0/s1
InChIKeyKMBCMQHEDAORFR-QMMMGPOBSA-N
XLogP-0.64
TPSA127.76 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 5-0.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-5-methoxy-5-oxo-2-(piperidin-4-ylcarbamoylamino)pentanoic acid
CID 107826516
(2S)-5-methoxy-5-oxo-2-(piperidin-4-ylcarbamoylamino)pentanoic acid
CID 107826517
2-(oxan-4-ylcarbamoylamino)pentanedioic acid
CID 61202775
2-[(1-methylpiperidin-4-yl)carbamoylamino]pentanedioic acid
CID 61198418
(2R)-2-(cycloheptylcarbamoylamino)hexanedioic acid
CID 107838293
(2S)-2-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)pentanedioic acid
CID 61189674
(2S)-2-(cyclopropylmethylcarbamoylamino)pentanedioic acid
CID 61183186
(2R)-5-amino-2-(cyclooctylcarbamoylamino)-5-oxopentanoic acid
CID 107830466
(2R)-2-(cyclopropylcarbamoylamino)pentanoic acid
CID 107564781
(2S)-2-[(3-ethylcyclohexyl)carbamoylamino]pentanedioic acid
CID 64743340
2-[(2,4-dimethylcyclohexyl)carbamoylamino]pentanedioic acid
CID 63999990
(2R)-2-(cycloheptylcarbamoylamino)-4-hydroxybutanoic acid
CID 114005381

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(piperidin-4-ylcarbamoylamino)pentanedioic acid?
The IUPAC name of (2S)-2-(piperidin-4-ylcarbamoylamino)pentanedioic acid (CID 61402901) is (2S)-2-(piperidin-4-ylcarbamoylamino)pentanedioic acid.
What is the SMILES notation for (2S)-2-(piperidin-4-ylcarbamoylamino)pentanedioic acid?
The canonical SMILES for (2S)-2-(piperidin-4-ylcarbamoylamino)pentanedioic acid is O=C(O)CC[C@H](NC(=O)NC1CCNCC1)C(=O)O.
What is the InChIKey of (2S)-2-(piperidin-4-ylcarbamoylamino)pentanedioic acid?
The InChIKey is KMBCMQHEDAORFR-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H19N3O5/c15-9(16)2-1-8(10(17)18)14-11(19)13-7-3-5-12-6-4-7/h7-8,12H,1-6H2,(H,15,16)(H,17,18)(H2,13,14,19)/t8-/m0/s1.
What are the key properties of (2S)-2-(piperidin-4-ylcarbamoylamino)pentanedioic acid?
(2S)-2-(piperidin-4-ylcarbamoylamino)pentanedioic acid has a molecular weight of 273.29 g/mol, XLogP of -0.64, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(piperidin-4-ylcarbamoylamino)pentanedioic acid is sourced from PubChem (CID 61402901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).