(2S)-4-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoylamino]-2-hydroxybutanoic acid

C10H15N5O4 — CID 114007761

IUPAC(2S)-4-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoylamino]-2-hydroxybutanoic acid
SMILESCc1nnc(NC(=O)NCC[C@H](O)C(=O)O)nc1C
InChIInChI=1S/C10H15N5O4/c1-5-6(2)14-15-9(12-5)13-10(19)11-4-3-7(16)8(17)18/h7,16H,3-4H2,1-2H3,(H,17,18)(H2,11,12,13,15,19)/t7-/m0/s1
InChIKeyBSVNKEMCUOHOIV-ZETCQYMHSA-N
MW269.26 g/mol
LogP-0.55
Rot. Bonds5

About (2S)-4-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoylamino]-2-hydroxybutanoic acid

(2S)-4-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoylamino]-2-hydroxybutanoic acid (PubChem CID 114007761) has the molecular formula C10H15N5O4 and a molecular weight of 269.26 g/mol. Its IUPAC name is (2S)-4-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoylamino]-2-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-4-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoylamino]-2-hydroxybutanoic acid
PubChem CID114007761
Molecular FormulaC10H15N5O4
Molecular Weight269.26 g/mol
Exact Mass269.11
IUPAC Name(2S)-4-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoylamino]-2-hydroxybutanoic acid
SMILESCc1nnc(NC(=O)NCC[C@H](O)C(=O)O)nc1C
InChIInChI=1S/C10H15N5O4/c1-5-6(2)14-15-9(12-5)13-10(19)11-4-3-7(16)8(17)18/h7,16H,3-4H2,1-2H3,(H,17,18)(H2,11,12,13,15,19)/t7-/m0/s1
InChIKeyBSVNKEMCUOHOIV-ZETCQYMHSA-N
XLogP-0.55
TPSA137.33 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 5-0.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(5,6-Dimethyl-1,2,4-triazin-3-yl)amino]-3-methoxybutanoic acid
CID 103153709
4-[(5,6-Dimethyl-1,2,4-triazin-3-yl)carbamoylamino]-3-methoxybutanoic acid
CID 103160064
4-[(5,6-Dimethyl-1,2,4-triazin-3-yl)amino]-1-methoxybutan-2-ol
CID 104925109
(2S,3R)-2-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoylamino]-3-hydroxybutanoic acid
CID 104966648
3-[(5,6-Dimethyl-1,2,4-triazin-3-yl)amino]-2-methoxypropanoic acid
CID 106108369
(2S)-2-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoylamino]-4-hydroxybutanoic acid
CID 107829286
4-[(5,6-Dimethyl-1,2,4-triazin-3-yl)carbamoylamino]-2-hydroxybutanoic acid
CID 107841307
(2S)-3-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoylamino]-2-hydroxypropanoic acid
CID 107841308
4-[(5,6-Diethyl-1,2,4-triazin-3-yl)carbamoylamino]-2-hydroxybutanoic acid
CID 107841309
(2S)-4-[(5,6-diethyl-1,2,4-triazin-3-yl)carbamoylamino]-2-hydroxybutanoic acid
CID 107841310
(2S)-3-[(5,6-diethyl-1,2,4-triazin-3-yl)carbamoylamino]-2-hydroxypropanoic acid
CID 107841311
3-[(5,6-Dimethyl-1,2,4-triazin-3-yl)carbamoylamino]-2-methylpropanoic acid
CID 113578365

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoylamino]-2-hydroxybutanoic acid?
The IUPAC name of (2S)-4-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoylamino]-2-hydroxybutanoic acid (CID 114007761) is (2S)-4-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoylamino]-2-hydroxybutanoic acid.
What is the SMILES notation for (2S)-4-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoylamino]-2-hydroxybutanoic acid?
The canonical SMILES for (2S)-4-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoylamino]-2-hydroxybutanoic acid is Cc1nnc(NC(=O)NCC[C@H](O)C(=O)O)nc1C.
What is the InChIKey of (2S)-4-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoylamino]-2-hydroxybutanoic acid?
The InChIKey is BSVNKEMCUOHOIV-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H15N5O4/c1-5-6(2)14-15-9(12-5)13-10(19)11-4-3-7(16)8(17)18/h7,16H,3-4H2,1-2H3,(H,17,18)(H2,11,12,13,15,19)/t7-/m0/s1.
What are the key properties of (2S)-4-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoylamino]-2-hydroxybutanoic acid?
(2S)-4-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoylamino]-2-hydroxybutanoic acid has a molecular weight of 269.26 g/mol, XLogP of -0.55, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoylamino]-2-hydroxybutanoic acid is sourced from PubChem (CID 114007761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).