(2S)-2-(3-propoxypropylcarbamoylamino)pentanedioic acid

C12H22N2O6 — CID 82944278

IUPAC(2S)-2-(3-propoxypropylcarbamoylamino)pentanedioic acid
SMILESCCCOCCCNC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C12H22N2O6/c1-2-7-20-8-3-6-13-12(19)14-9(11(17)18)4-5-10(15)16/h9H,2-8H2,1H3,(H,15,16)(H,17,18)(H2,13,14,19)/t9-/m0/s1
InChIKeyDTDNKBHKAYVOLO-VIFPVBQESA-N
MW290.32 g/mol
LogP0.42
Rot. Bonds11

About (2S)-2-(3-propoxypropylcarbamoylamino)pentanedioic acid

(2S)-2-(3-propoxypropylcarbamoylamino)pentanedioic acid (PubChem CID 82944278) has the molecular formula C12H22N2O6 and a molecular weight of 290.32 g/mol. Its IUPAC name is (2S)-2-(3-propoxypropylcarbamoylamino)pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-(3-propoxypropylcarbamoylamino)pentanedioic acid
PubChem CID82944278
Molecular FormulaC12H22N2O6
Molecular Weight290.32 g/mol
Exact Mass290.15
IUPAC Name(2S)-2-(3-propoxypropylcarbamoylamino)pentanedioic acid
SMILESCCCOCCCNC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C12H22N2O6/c1-2-7-20-8-3-6-13-12(19)14-9(11(17)18)4-5-10(15)16/h9H,2-8H2,1H3,(H,15,16)(H,17,18)(H2,13,14,19)/t9-/m0/s1
InChIKeyDTDNKBHKAYVOLO-VIFPVBQESA-N
XLogP0.42
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 50.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-amino-5-oxo-2-(3-propoxypropylcarbamoylamino)pentanoic acid
CID 82943639
2-(pentylcarbamoylamino)pentanedioic acid
CID 61183421
(2R)-5-amino-2-(3-ethoxypropylcarbamoylamino)-5-oxopentanoic acid
CID 114006057
(2R)-2-(3-propoxypropylcarbamoylamino)propanoic acid
CID 82943097
(2S)-2-(3-methoxypropylcarbamoylamino)pentanoic acid
CID 107566134
2-(3-methylsulfanylpropylcarbamoylamino)pentanedioic acid
CID 63958361
2-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]pentanedioic acid
CID 114469263
(2R)-5-methoxy-5-oxo-2-(pentylcarbamoylamino)pentanoic acid
CID 107825606
3-hydroxy-2-(3-propoxypropylcarbamoylamino)butanoic acid
CID 82943538
(2S)-2-(butylcarbamoylamino)hexanoic acid
CID 107144861
5-amino-2-(butylcarbamoylamino)-5-oxopentanoic acid
CID 43210525
(2S)-2-[[(1S)-5-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 171470743

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-propoxypropylcarbamoylamino)pentanedioic acid?
The IUPAC name of (2S)-2-(3-propoxypropylcarbamoylamino)pentanedioic acid (CID 82944278) is (2S)-2-(3-propoxypropylcarbamoylamino)pentanedioic acid.
What is the SMILES notation for (2S)-2-(3-propoxypropylcarbamoylamino)pentanedioic acid?
The canonical SMILES for (2S)-2-(3-propoxypropylcarbamoylamino)pentanedioic acid is CCCOCCCNC(=O)N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-(3-propoxypropylcarbamoylamino)pentanedioic acid?
The InChIKey is DTDNKBHKAYVOLO-VIFPVBQESA-N. The full InChI is InChI=1S/C12H22N2O6/c1-2-7-20-8-3-6-13-12(19)14-9(11(17)18)4-5-10(15)16/h9H,2-8H2,1H3,(H,15,16)(H,17,18)(H2,13,14,19)/t9-/m0/s1.
What are the key properties of (2S)-2-(3-propoxypropylcarbamoylamino)pentanedioic acid?
(2S)-2-(3-propoxypropylcarbamoylamino)pentanedioic acid has a molecular weight of 290.32 g/mol, XLogP of 0.42, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-propoxypropylcarbamoylamino)pentanedioic acid is sourced from PubChem (CID 82944278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).