tert-butyl 3-[[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]propanoate

C13H23N5O3 — CID 95636183

IUPACtert-butyl 3-[[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]propanoate
SMILESC[C@H](NC(=O)NCCC(=O)OC(C)(C)C)c1nncn1C
InChIInChI=1S/C13H23N5O3/c1-9(11-17-15-8-18(11)5)16-12(20)14-7-6-10(19)21-13(2,3)4/h8-9H,6-7H2,1-5H3,(H2,14,16,20)/t9-/m0/s1
InChIKeyRGGXDLFFMIKGTN-VIFPVBQESA-N
MW297.36 g/mol
LogP0.91
Rot. Bonds5

About tert-butyl 3-[[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]propanoate

tert-butyl 3-[[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]propanoate (PubChem CID 95636183) has the molecular formula C13H23N5O3 and a molecular weight of 297.36 g/mol. Its IUPAC name is tert-butyl 3-[[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]propanoate
PubChem CID95636183
Molecular FormulaC13H23N5O3
Molecular Weight297.36 g/mol
Exact Mass297.18
IUPAC Nametert-butyl 3-[[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]propanoate
SMILESC[C@H](NC(=O)NCCC(=O)OC(C)(C)C)c1nncn1C
InChIInChI=1S/C13H23N5O3/c1-9(11-17-15-8-18(11)5)16-12(20)14-7-6-10(19)21-13(2,3)4/h8-9H,6-7H2,1-5H3,(H2,14,16,20)/t9-/m0/s1
InChIKeyRGGXDLFFMIKGTN-VIFPVBQESA-N
XLogP0.91
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-tert-butyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 115585810
1-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(3-pyrrolidin-1-ylpropyl)urea
CID 95134046
1-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2-morpholin-4-ylethyl)urea
CID 95153196
1-[3-(4-methylphenoxy)propyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 95273150
1-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 95130552
2-hydroxy-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid
CID 66165937
2-methyl-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid
CID 62119598
2-[[2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]acetyl]amino]acetic acid
CID 62117206
1-(2-methylpropoxy)-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 99640495
1-[3-[4-(dimethylamino)phenyl]propyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 51084705
1-[(2R)-2-(dimethylamino)-4-methylpentyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 95573499
tert-butyl N-[[(2R)-4-methyl-1-[[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]carbamoyl]piperazin-2-yl]methyl]carbamate
CID 98853805

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]propanoate?
The IUPAC name of tert-butyl 3-[[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]propanoate (CID 95636183) is tert-butyl 3-[[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]propanoate.
What is the SMILES notation for tert-butyl 3-[[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]propanoate?
The canonical SMILES for tert-butyl 3-[[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]propanoate is C[C@H](NC(=O)NCCC(=O)OC(C)(C)C)c1nncn1C.
What is the InChIKey of tert-butyl 3-[[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]propanoate?
The InChIKey is RGGXDLFFMIKGTN-VIFPVBQESA-N. The full InChI is InChI=1S/C13H23N5O3/c1-9(11-17-15-8-18(11)5)16-12(20)14-7-6-10(19)21-13(2,3)4/h8-9H,6-7H2,1-5H3,(H2,14,16,20)/t9-/m0/s1.
What are the key properties of tert-butyl 3-[[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]propanoate?
tert-butyl 3-[[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]propanoate has a molecular weight of 297.36 g/mol, XLogP of 0.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]propanoate is sourced from PubChem (CID 95636183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).