(2S)-2-[3-(triazol-1-yl)propylcarbamoylamino]hexanoic acid

C12H21N5O3 — CID 107146507

IUPAC(2S)-2-[3-(triazol-1-yl)propylcarbamoylamino]hexanoic acid
SMILESCCCC[C@H](NC(=O)NCCCn1ccnn1)C(=O)O
InChIInChI=1S/C12H21N5O3/c1-2-3-5-10(11(18)19)15-12(20)13-6-4-8-17-9-7-14-16-17/h7,9-10H,2-6,8H2,1H3,(H,18,19)(H2,13,15,20)/t10-/m0/s1
InChIKeyFOIFXMOEVZKTTC-JTQLQIEISA-N
MW283.33 g/mol
LogP0.61
Rot. Bonds9

About (2S)-2-[3-(triazol-1-yl)propylcarbamoylamino]hexanoic acid

(2S)-2-[3-(triazol-1-yl)propylcarbamoylamino]hexanoic acid (PubChem CID 107146507) has the molecular formula C12H21N5O3 and a molecular weight of 283.33 g/mol. Its IUPAC name is (2S)-2-[3-(triazol-1-yl)propylcarbamoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-(triazol-1-yl)propylcarbamoylamino]hexanoic acid
PubChem CID107146507
Molecular FormulaC12H21N5O3
Molecular Weight283.33 g/mol
Exact Mass283.16
IUPAC Name(2S)-2-[3-(triazol-1-yl)propylcarbamoylamino]hexanoic acid
SMILESCCCC[C@H](NC(=O)NCCCn1ccnn1)C(=O)O
InChIInChI=1S/C12H21N5O3/c1-2-3-5-10(11(18)19)15-12(20)13-6-4-8-17-9-7-14-16-17/h7,9-10H,2-6,8H2,1H3,(H,18,19)(H2,13,15,20)/t10-/m0/s1
InChIKeyFOIFXMOEVZKTTC-JTQLQIEISA-N
XLogP0.61
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(1S)-1-carboxy-5-[[2-(4-(123I)iodotriazol-1-yl)acetyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 57384049
(2S)-2-[[(1S)-1-carboxy-5-[[2-(4-(125I)iodotriazol-1-yl)acetyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 127033330
(S)-2-(3-((S)-1-carboxy-5-(2-(4-iodo-1H-1,2,3-triazol-1-yl)acetamido)pentyl)ureido)pentanedioic acid
CID 89986782
2-(Triazol-1-yl)hexanoic acid
CID 69478998
2-[[(1S)-1-carboxy-5-[[2-(4-iodotriazol-1-yl)acetyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 89998385
(2R)-2-[5-(triazol-1-yl)pentylcarbamoylamino]butanoic acid
CID 167420910
(2S)-2-(methylamino)-6-(triazol-1-yl)hexanoic acid
CID 169025364
2-(Methylamino)-6-(triazol-1-yl)hexanoic acid
CID 169762430
(2S)-6-amino-2-(triazole-2-carbonylamino)hexanoic acid
CID 175931147
(2S)-6-amino-2-(triazole-1-carbonylamino)hexanoic acid
CID 175931151
6-[3-(Triazol-1-yl)propanoylamino]hexanoic acid
CID 28788665
(2R)-4-methyl-2-[3-(triazol-1-yl)propanoylamino]pentanoic acid
CID 28788871

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(triazol-1-yl)propylcarbamoylamino]hexanoic acid?
The IUPAC name of (2S)-2-[3-(triazol-1-yl)propylcarbamoylamino]hexanoic acid (CID 107146507) is (2S)-2-[3-(triazol-1-yl)propylcarbamoylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-[3-(triazol-1-yl)propylcarbamoylamino]hexanoic acid?
The canonical SMILES for (2S)-2-[3-(triazol-1-yl)propylcarbamoylamino]hexanoic acid is CCCC[C@H](NC(=O)NCCCn1ccnn1)C(=O)O.
What is the InChIKey of (2S)-2-[3-(triazol-1-yl)propylcarbamoylamino]hexanoic acid?
The InChIKey is FOIFXMOEVZKTTC-JTQLQIEISA-N. The full InChI is InChI=1S/C12H21N5O3/c1-2-3-5-10(11(18)19)15-12(20)13-6-4-8-17-9-7-14-16-17/h7,9-10H,2-6,8H2,1H3,(H,18,19)(H2,13,15,20)/t10-/m0/s1.
What are the key properties of (2S)-2-[3-(triazol-1-yl)propylcarbamoylamino]hexanoic acid?
(2S)-2-[3-(triazol-1-yl)propylcarbamoylamino]hexanoic acid has a molecular weight of 283.33 g/mol, XLogP of 0.61, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(triazol-1-yl)propylcarbamoylamino]hexanoic acid is sourced from PubChem (CID 107146507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).