(2R)-5-amino-2-(hexylcarbamoylamino)-5-oxopentanoic acid

C12H23N3O4 — CID 107830921

IUPAC(2R)-5-amino-2-(hexylcarbamoylamino)-5-oxopentanoic acid
SMILESCCCCCCNC(=O)N[C@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C12H23N3O4/c1-2-3-4-5-8-14-12(19)15-9(11(17)18)6-7-10(13)16/h9H,2-8H2,1H3,(H2,13,16)(H,17,18)(H2,14,15,19)/t9-/m1/s1
InChIKeyOYUBTJJQGKIACN-SECBINFHSA-N
MW273.33 g/mol
LogP0.58
Rot. Bonds10

About (2R)-5-amino-2-(hexylcarbamoylamino)-5-oxopentanoic acid

(2R)-5-amino-2-(hexylcarbamoylamino)-5-oxopentanoic acid (PubChem CID 107830921) has the molecular formula C12H23N3O4 and a molecular weight of 273.33 g/mol. Its IUPAC name is (2R)-5-amino-2-(hexylcarbamoylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name(2R)-5-amino-2-(hexylcarbamoylamino)-5-oxopentanoic acid
PubChem CID107830921
Molecular FormulaC12H23N3O4
Molecular Weight273.33 g/mol
Exact Mass273.17
IUPAC Name(2R)-5-amino-2-(hexylcarbamoylamino)-5-oxopentanoic acid
SMILESCCCCCCNC(=O)N[C@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C12H23N3O4/c1-2-3-4-5-8-14-12(19)15-9(11(17)18)6-7-10(13)16/h9H,2-8H2,1H3,(H2,13,16)(H,17,18)(H2,14,15,19)/t9-/m1/s1
InChIKeyOYUBTJJQGKIACN-SECBINFHSA-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

5-amino-2-(butylcarbamoylamino)-5-oxopentanoic acid
CID 43210525
2-[(5-amino-5-oxopentyl)carbamoylamino]hexanoic acid
CID 106239123
(2S)-2-[(4-amino-4-oxobutyl)carbamoylamino]pentanoic acid
CID 107566288
2-(pentylcarbamoylamino)pentanedioic acid
CID 61183421
(2R)-5-amino-2-(5-methylhexylcarbamoylamino)-5-oxopentanoic acid
CID 107831034
(2S)-2-[(3-amino-3-oxopropyl)carbamoylamino]hexanoic acid
CID 107145514
5-amino-5-oxo-2-(3-propoxypropylcarbamoylamino)pentanoic acid
CID 82943639
(2S)-5-amino-2-(3-aminopropylcarbamoylamino)-5-oxopentanoic acid
CID 62273655
(2R)-5-methoxy-5-oxo-2-(pentylcarbamoylamino)pentanoic acid
CID 107825606
(2R)-5-amino-2-(3-ethoxypropylcarbamoylamino)-5-oxopentanoic acid
CID 114006057
(2R)-5-amino-2-[3-(diethylamino)propylcarbamoylamino]-5-oxopentanoic acid
CID 107830495
5-amino-2-(3-ethylsulfanylpropylcarbamoylamino)-5-oxopentanoic acid
CID 114248323

Frequently Asked Questions

What is the IUPAC name of (2R)-5-amino-2-(hexylcarbamoylamino)-5-oxopentanoic acid?
The IUPAC name of (2R)-5-amino-2-(hexylcarbamoylamino)-5-oxopentanoic acid (CID 107830921) is (2R)-5-amino-2-(hexylcarbamoylamino)-5-oxopentanoic acid.
What is the SMILES notation for (2R)-5-amino-2-(hexylcarbamoylamino)-5-oxopentanoic acid?
The canonical SMILES for (2R)-5-amino-2-(hexylcarbamoylamino)-5-oxopentanoic acid is CCCCCCNC(=O)N[C@H](CCC(N)=O)C(=O)O.
What is the InChIKey of (2R)-5-amino-2-(hexylcarbamoylamino)-5-oxopentanoic acid?
The InChIKey is OYUBTJJQGKIACN-SECBINFHSA-N. The full InChI is InChI=1S/C12H23N3O4/c1-2-3-4-5-8-14-12(19)15-9(11(17)18)6-7-10(13)16/h9H,2-8H2,1H3,(H2,13,16)(H,17,18)(H2,14,15,19)/t9-/m1/s1.
What are the key properties of (2R)-5-amino-2-(hexylcarbamoylamino)-5-oxopentanoic acid?
(2R)-5-amino-2-(hexylcarbamoylamino)-5-oxopentanoic 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 (2R)-5-amino-2-(hexylcarbamoylamino)-5-oxopentanoic acid is sourced from PubChem (CID 107830921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).