2-[(5-amino-5-oxopentyl)carbamoylamino]hexanoic acid

C12H23N3O4 — CID 106239123

IUPAC2-[(5-amino-5-oxopentyl)carbamoylamino]hexanoic acid
SMILESCCCCC(NC(=O)NCCCCC(N)=O)C(=O)O
InChIInChI=1S/C12H23N3O4/c1-2-3-6-9(11(17)18)15-12(19)14-8-5-4-7-10(13)16/h9H,2-8H2,1H3,(H2,13,16)(H,17,18)(H2,14,15,19)
InChIKeyUYRILXRNFZCCBT-UHFFFAOYSA-N
MW273.33 g/mol
LogP0.58
Rot. Bonds10

About 2-[(5-amino-5-oxopentyl)carbamoylamino]hexanoic acid

2-[(5-amino-5-oxopentyl)carbamoylamino]hexanoic acid (PubChem CID 106239123) has the molecular formula C12H23N3O4 and a molecular weight of 273.33 g/mol. Its IUPAC name is 2-[(5-amino-5-oxopentyl)carbamoylamino]hexanoic acid.

Molecular Properties

Compound Name2-[(5-amino-5-oxopentyl)carbamoylamino]hexanoic acid
PubChem CID106239123
Molecular FormulaC12H23N3O4
Molecular Weight273.33 g/mol
Exact Mass273.17
IUPAC Name2-[(5-amino-5-oxopentyl)carbamoylamino]hexanoic acid
SMILESCCCCC(NC(=O)NCCCCC(N)=O)C(=O)O
InChIInChI=1S/C12H23N3O4/c1-2-3-6-9(11(17)18)15-12(19)14-8-5-4-7-10(13)16/h9H,2-8H2,1H3,(H2,13,16)(H,17,18)(H2,14,15,19)
InChIKeyUYRILXRNFZCCBT-UHFFFAOYSA-N
XLogP0.58
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 50.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(3-amino-3-oxopropyl)carbamoylamino]hexanoic acid
CID 107145514
(2R)-5-amino-2-(hexylcarbamoylamino)-5-oxopentanoic acid
CID 107830921
5-amino-2-(butylcarbamoylamino)-5-oxopentanoic acid
CID 43210525
(2S)-2-[(4-amino-4-oxobutyl)carbamoylamino]pentanoic acid
CID 107566288
(2S)-2-(butylcarbamoylamino)hexanoic acid
CID 107144861
2-(pentylcarbamoylamino)pentanedioic acid
CID 61183421
(2R)-5-amino-2-(5-methylhexylcarbamoylamino)-5-oxopentanoic acid
CID 107831034
(2S)-2-(ethylcarbamoylamino)hexanoic acid
CID 93057097
5-amino-5-oxo-2-(3-propoxypropylcarbamoylamino)pentanoic acid
CID 82943639
2-[3-(cyclopropylamino)propylcarbamoylamino]hexanoic acid
CID 61404756
(2S)-5-amino-2-(3-aminopropylcarbamoylamino)-5-oxopentanoic acid
CID 62273655
(2R)-5-methoxy-5-oxo-2-(pentylcarbamoylamino)pentanoic acid
CID 107825606

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-5-oxopentyl)carbamoylamino]hexanoic acid?
The IUPAC name of 2-[(5-amino-5-oxopentyl)carbamoylamino]hexanoic acid (CID 106239123) is 2-[(5-amino-5-oxopentyl)carbamoylamino]hexanoic acid.
What is the SMILES notation for 2-[(5-amino-5-oxopentyl)carbamoylamino]hexanoic acid?
The canonical SMILES for 2-[(5-amino-5-oxopentyl)carbamoylamino]hexanoic acid is CCCCC(NC(=O)NCCCCC(N)=O)C(=O)O.
What is the InChIKey of 2-[(5-amino-5-oxopentyl)carbamoylamino]hexanoic acid?
The InChIKey is UYRILXRNFZCCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O4/c1-2-3-6-9(11(17)18)15-12(19)14-8-5-4-7-10(13)16/h9H,2-8H2,1H3,(H2,13,16)(H,17,18)(H2,14,15,19).
What are the key properties of 2-[(5-amino-5-oxopentyl)carbamoylamino]hexanoic acid?
2-[(5-amino-5-oxopentyl)carbamoylamino]hexanoic acid has a molecular weight of 273.33 g/mol, XLogP of 0.58, 10 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-5-oxopentyl)carbamoylamino]hexanoic acid is sourced from PubChem (CID 106239123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).