(2R)-2-acetamido-3-[[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoic acid;hydrochloride

C13H23ClN6O3S — CID 71434135

IUPAC(2R)-2-acetamido-3-[[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoic acid;hydrochloride
SMILESCCNc1nc(NC(C)C)nc(SC[C@H](NC(C)=O)C(=O)O)n1.Cl
InChIInChI=1S/C13H22N6O3S.ClH/c1-5-14-11-17-12(15-7(2)3)19-13(18-11)23-6-9(10(21)22)16-8(4)20;/h7,9H,5-6H2,1-4H3,(H,16,20)(H,21,22)(H2,14,15,17,18,19);1H/t9-;/m0./s1
InChIKeyKQHUUCWSYMLDOE-FVGYRXGTSA-N
MW378.89 g/mol
LogP1.23
Rot. Bonds9

About (2R)-2-acetamido-3-[[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoic acid;hydrochloride

(2R)-2-acetamido-3-[[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoic acid;hydrochloride (PubChem CID 71434135) has the molecular formula C13H23ClN6O3S and a molecular weight of 378.89 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name(2R)-2-acetamido-3-[[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoic acid;hydrochloride
PubChem CID71434135
Molecular FormulaC13H23ClN6O3S
Molecular Weight378.89 g/mol
Exact Mass378.12
IUPAC Name(2R)-2-acetamido-3-[[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoic acid;hydrochloride
SMILESCCNc1nc(NC(C)C)nc(SC[C@H](NC(C)=O)C(=O)O)n1.Cl
InChIInChI=1S/C13H22N6O3S.ClH/c1-5-14-11-17-12(15-7(2)3)19-13(18-11)23-6-9(10(21)22)16-8(4)20;/h7,9H,5-6H2,1-4H3,(H,16,20)(H,21,22)(H2,14,15,17,18,19);1H/t9-;/m0./s1
InChIKeyKQHUUCWSYMLDOE-FVGYRXGTSA-N
XLogP1.23
TPSA129.13 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.89
LogP ≤ 51.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-[[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoic acid;hydrochloride?
The IUPAC name of (2R)-2-acetamido-3-[[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoic acid;hydrochloride (CID 71434135) is (2R)-2-acetamido-3-[[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoic acid;hydrochloride.
What is the SMILES notation for (2R)-2-acetamido-3-[[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoic acid;hydrochloride?
The canonical SMILES for (2R)-2-acetamido-3-[[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoic acid;hydrochloride is CCNc1nc(NC(C)C)nc(SC[C@H](NC(C)=O)C(=O)O)n1.Cl.
What is the InChIKey of (2R)-2-acetamido-3-[[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoic acid;hydrochloride?
The InChIKey is KQHUUCWSYMLDOE-FVGYRXGTSA-N. The full InChI is InChI=1S/C13H22N6O3S.ClH/c1-5-14-11-17-12(15-7(2)3)19-13(18-11)23-6-9(10(21)22)16-8(4)20;/h7,9H,5-6H2,1-4H3,(H,16,20)(H,21,22)(H2,14,15,17,18,19);1H/t9-;/m0./s1.
What are the key properties of (2R)-2-acetamido-3-[[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoic acid;hydrochloride?
(2R)-2-acetamido-3-[[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoic acid;hydrochloride has a molecular weight of 378.89 g/mol, XLogP of 1.23, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-[[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoic acid;hydrochloride is sourced from PubChem (CID 71434135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).