(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]propanoic acid

C8H13N5O3 — CID 62119252

IUPAC(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]propanoic acid
SMILESC[C@H](NC(=O)NCc1nncn1C)C(=O)O
InChIInChI=1S/C8H13N5O3/c1-5(7(14)15)11-8(16)9-3-6-12-10-4-13(6)2/h4-5H,3H2,1-2H3,(H,14,15)(H2,9,11,16)/t5-/m0/s1
InChIKeyQBZNPYCUHAVCQB-YFKPBYRVSA-N
MW227.22 g/mol
LogP-0.91
Rot. Bonds4

About (2S)-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]propanoic acid

(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]propanoic acid (PubChem CID 62119252) has the molecular formula C8H13N5O3 and a molecular weight of 227.22 g/mol. Its IUPAC name is (2S)-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]propanoic acid
PubChem CID62119252
Molecular FormulaC8H13N5O3
Molecular Weight227.22 g/mol
Exact Mass227.10
IUPAC Name(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]propanoic acid
SMILESC[C@H](NC(=O)NCc1nncn1C)C(=O)O
InChIInChI=1S/C8H13N5O3/c1-5(7(14)15)11-8(16)9-3-6-12-10-4-13(6)2/h4-5H,3H2,1-2H3,(H,14,15)(H2,9,11,16)/t5-/m0/s1
InChIKeyQBZNPYCUHAVCQB-YFKPBYRVSA-N
XLogP-0.91
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 5-0.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid
CID 55202295
(2S)-3-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid
CID 55038019
(2R)-3-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid
CID 79010182
(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]pentanoic acid
CID 94351540
4-methylsulfonyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid
CID 62119239
1-[[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115451552
(2S)-3-hydroxy-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid
CID 63330039
2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-N-propan-2-ylacetamide
CID 62116961
1-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]cycloheptane-1-carboxylic acid
CID 62119059
6-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]-6-oxohexanoic acid
CID 62118865
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-oxobutanamide
CID 61004110
2,2-dimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-3-oxopropanoic acid
CID 82821195

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]propanoic acid?
The IUPAC name of (2S)-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]propanoic acid (CID 62119252) is (2S)-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]propanoic acid?
The canonical SMILES for (2S)-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]propanoic acid is C[C@H](NC(=O)NCc1nncn1C)C(=O)O.
What is the InChIKey of (2S)-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]propanoic acid?
The InChIKey is QBZNPYCUHAVCQB-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H13N5O3/c1-5(7(14)15)11-8(16)9-3-6-12-10-4-13(6)2/h4-5H,3H2,1-2H3,(H,14,15)(H2,9,11,16)/t5-/m0/s1.
What are the key properties of (2S)-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]propanoic acid?
(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]propanoic acid has a molecular weight of 227.22 g/mol, XLogP of -0.91, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]propanoic acid is sourced from PubChem (CID 62119252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).