(2R)-2-[5-(triazol-1-yl)pentylcarbamoylamino]butanoic acid

C12H21N5O3 — CID 167420910

IUPAC(2R)-2-[5-(triazol-1-yl)pentylcarbamoylamino]butanoic acid
SMILESCC[C@@H](NC(=O)NCCCCCn1ccnn1)C(=O)O
InChIInChI=1S/C12H21N5O3/c1-2-10(11(18)19)15-12(20)13-6-4-3-5-8-17-9-7-14-16-17/h7,9-10H,2-6,8H2,1H3,(H,18,19)(H2,13,15,20)/t10-/m1/s1
InChIKeyJZJVFJLTZOWWNR-SNVBAGLBSA-N
MW283.33 g/mol
LogP0.61
Rot. Bonds9

About (2R)-2-[5-(triazol-1-yl)pentylcarbamoylamino]butanoic acid

(2R)-2-[5-(triazol-1-yl)pentylcarbamoylamino]butanoic acid (PubChem CID 167420910) has the molecular formula C12H21N5O3 and a molecular weight of 283.33 g/mol. Its IUPAC name is (2R)-2-[5-(triazol-1-yl)pentylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2R)-2-[5-(triazol-1-yl)pentylcarbamoylamino]butanoic acid
PubChem CID167420910
Molecular FormulaC12H21N5O3
Molecular Weight283.33 g/mol
Exact Mass283.16
IUPAC Name(2R)-2-[5-(triazol-1-yl)pentylcarbamoylamino]butanoic acid
SMILESCC[C@@H](NC(=O)NCCCCCn1ccnn1)C(=O)O
InChIInChI=1S/C12H21N5O3/c1-2-10(11(18)19)15-12(20)13-6-4-3-5-8-17-9-7-14-16-17/h7,9-10H,2-6,8H2,1H3,(H,18,19)(H2,13,15,20)/t10-/m1/s1
InChIKeyJZJVFJLTZOWWNR-SNVBAGLBSA-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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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[5-(triazol-1-yl)pentylcarbamoylamino]butanoic acid?
The IUPAC name of (2R)-2-[5-(triazol-1-yl)pentylcarbamoylamino]butanoic acid (CID 167420910) is (2R)-2-[5-(triazol-1-yl)pentylcarbamoylamino]butanoic acid.
What is the SMILES notation for (2R)-2-[5-(triazol-1-yl)pentylcarbamoylamino]butanoic acid?
The canonical SMILES for (2R)-2-[5-(triazol-1-yl)pentylcarbamoylamino]butanoic acid is CC[C@@H](NC(=O)NCCCCCn1ccnn1)C(=O)O.
What is the InChIKey of (2R)-2-[5-(triazol-1-yl)pentylcarbamoylamino]butanoic acid?
The InChIKey is JZJVFJLTZOWWNR-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H21N5O3/c1-2-10(11(18)19)15-12(20)13-6-4-3-5-8-17-9-7-14-16-17/h7,9-10H,2-6,8H2,1H3,(H,18,19)(H2,13,15,20)/t10-/m1/s1.
What are the key properties of (2R)-2-[5-(triazol-1-yl)pentylcarbamoylamino]butanoic acid?
(2R)-2-[5-(triazol-1-yl)pentylcarbamoylamino]butanoic 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 (2R)-2-[5-(triazol-1-yl)pentylcarbamoylamino]butanoic acid is sourced from PubChem (CID 167420910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).