2-methyl-2-[3-(triazol-1-yl)propylcarbamoylamino]propanoic acid

C10H17N5O3 — CID 113413133

IUPAC2-methyl-2-[3-(triazol-1-yl)propylcarbamoylamino]propanoic acid
SMILESCC(C)(NC(=O)NCCCn1ccnn1)C(=O)O
InChIInChI=1S/C10H17N5O3/c1-10(2,8(16)17)13-9(18)11-4-3-6-15-7-5-12-14-15/h5,7H,3-4,6H2,1-2H3,(H,16,17)(H2,11,13,18)
InChIKeyYHWZMJCTNIWFLV-UHFFFAOYSA-N
MW255.28 g/mol
LogP-0.17
Rot. Bonds6

About 2-methyl-2-[3-(triazol-1-yl)propylcarbamoylamino]propanoic acid

2-methyl-2-[3-(triazol-1-yl)propylcarbamoylamino]propanoic acid (PubChem CID 113413133) has the molecular formula C10H17N5O3 and a molecular weight of 255.28 g/mol. Its IUPAC name is 2-methyl-2-[3-(triazol-1-yl)propylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[3-(triazol-1-yl)propylcarbamoylamino]propanoic acid
PubChem CID113413133
Molecular FormulaC10H17N5O3
Molecular Weight255.28 g/mol
Exact Mass255.13
IUPAC Name2-methyl-2-[3-(triazol-1-yl)propylcarbamoylamino]propanoic acid
SMILESCC(C)(NC(=O)NCCCn1ccnn1)C(=O)O
InChIInChI=1S/C10H17N5O3/c1-10(2,8(16)17)13-9(18)11-4-3-6-15-7-5-12-14-15/h5,7H,3-4,6H2,1-2H3,(H,16,17)(H2,11,13,18)
InChIKeyYHWZMJCTNIWFLV-UHFFFAOYSA-N
XLogP-0.17
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 5-0.17
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-[3-(triazol-1-yl)propylcarbamoylamino]hexanoic acid
CID 107146507
2,2-dimethyl-3-[3-(triazol-1-yl)propanoylamino]propanoic acid
CID 115427037
2-ethyl-N-[4-(triazol-1-yl)butyl]butanamide
CID 75453912
2-hydroxy-2-methyl-3-[3-(triazol-1-yl)propanoylamino]propanoic acid
CID 66173368
2,2-dimethyl-N-[3-(triazol-1-yl)propyl]cyclopropane-1-carboxamide
CID 119073158
1-[4-(triazol-1-yl)butyl]triazole
CID 90925029
4-(ethylsulfonylamino)-N-[3-(triazol-1-yl)propyl]benzamide
CID 135103024
2-[1-[3-(triazol-1-yl)propylcarbamoyl]azetidin-3-yl]acetic acid
CID 113413120
4,4-dimethyl-2-[[2-(triazol-1-yl)ethylcarbamoylamino]methyl]pentanoic acid
CID 107474623
1-[(1S,2S,4R)-2,4-dimethylcyclohexyl]-3-[3-(triazol-1-yl)propyl]urea
CID 99854064
3-amino-2-methoxy-N-[3-(triazol-1-yl)propyl]propanamide
CID 106113671
2-imidazol-1-yl-N-[3-(triazol-1-yl)propyl]propanamide
CID 119069659

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[3-(triazol-1-yl)propylcarbamoylamino]propanoic acid?
The IUPAC name of 2-methyl-2-[3-(triazol-1-yl)propylcarbamoylamino]propanoic acid (CID 113413133) is 2-methyl-2-[3-(triazol-1-yl)propylcarbamoylamino]propanoic acid.
What is the SMILES notation for 2-methyl-2-[3-(triazol-1-yl)propylcarbamoylamino]propanoic acid?
The canonical SMILES for 2-methyl-2-[3-(triazol-1-yl)propylcarbamoylamino]propanoic acid is CC(C)(NC(=O)NCCCn1ccnn1)C(=O)O.
What is the InChIKey of 2-methyl-2-[3-(triazol-1-yl)propylcarbamoylamino]propanoic acid?
The InChIKey is YHWZMJCTNIWFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5O3/c1-10(2,8(16)17)13-9(18)11-4-3-6-15-7-5-12-14-15/h5,7H,3-4,6H2,1-2H3,(H,16,17)(H2,11,13,18).
What are the key properties of 2-methyl-2-[3-(triazol-1-yl)propylcarbamoylamino]propanoic acid?
2-methyl-2-[3-(triazol-1-yl)propylcarbamoylamino]propanoic acid has a molecular weight of 255.28 g/mol, XLogP of -0.17, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[3-(triazol-1-yl)propylcarbamoylamino]propanoic acid is sourced from PubChem (CID 113413133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).