(2R)-2-amino-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-3-methyl-3-methylsulfanylbutanamide;dihydrochloride

C12H24Cl2N4OS2 — CID 163340668

IUPAC(2R)-2-amino-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-3-methyl-3-methylsulfanylbutanamide;dihydrochloride
SMILESCSC(C)(C)[C@H](N)C(=O)NCCCc1csc(N)n1.Cl.Cl
InChIInChI=1S/C12H22N4OS2.2ClH/c1-12(2,18-3)9(13)10(17)15-6-4-5-8-7-19-11(14)16-8;;/h7,9H,4-6,13H2,1-3H3,(H2,14,16)(H,15,17);2*1H/t9-;;/m1../s1
InChIKeyVUTVNNCXHKHDQF-KLQYNRQASA-N
MW375.39 g/mol
LogP2.09
Rot. Bonds7

About (2R)-2-amino-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-3-methyl-3-methylsulfanylbutanamide;dihydrochloride

(2R)-2-amino-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-3-methyl-3-methylsulfanylbutanamide;dihydrochloride (PubChem CID 163340668) has the molecular formula C12H24Cl2N4OS2 and a molecular weight of 375.39 g/mol. Its IUPAC name is (2R)-2-amino-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-3-methyl-3-methylsulfanylbutanamide;dihydrochloride.

Molecular Properties

Compound Name(2R)-2-amino-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-3-methyl-3-methylsulfanylbutanamide;dihydrochloride
PubChem CID163340668
Molecular FormulaC12H24Cl2N4OS2
Molecular Weight375.39 g/mol
Exact Mass374.08
IUPAC Name(2R)-2-amino-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-3-methyl-3-methylsulfanylbutanamide;dihydrochloride
SMILESCSC(C)(C)[C@H](N)C(=O)NCCCc1csc(N)n1.Cl.Cl
InChIInChI=1S/C12H22N4OS2.2ClH/c1-12(2,18-3)9(13)10(17)15-6-4-5-8-7-19-11(14)16-8;;/h7,9H,4-6,13H2,1-3H3,(H2,14,16)(H,15,17);2*1H/t9-;;/m1../s1
InChIKeyVUTVNNCXHKHDQF-KLQYNRQASA-N
XLogP2.09
TPSA94.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 72920355
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N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-4-chloro-1-methylpyrazole-3-carboxamide
CID 131889869
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CID 163334584
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CID 91785409
(2R)-2-amino-3-methyl-N-[(5-methylpyrazin-2-yl)methyl]-3-methylsulfanylbutanamide
CID 157012448
N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-3-methyl-2-(quinazolin-4-ylamino)butanamide
CID 119060671
(2R)-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 97208174
1-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-3-propylurea
CID 110747798

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-3-methyl-3-methylsulfanylbutanamide;dihydrochloride?
The IUPAC name of (2R)-2-amino-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-3-methyl-3-methylsulfanylbutanamide;dihydrochloride (CID 163340668) is (2R)-2-amino-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-3-methyl-3-methylsulfanylbutanamide;dihydrochloride.
What is the SMILES notation for (2R)-2-amino-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-3-methyl-3-methylsulfanylbutanamide;dihydrochloride?
The canonical SMILES for (2R)-2-amino-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-3-methyl-3-methylsulfanylbutanamide;dihydrochloride is CSC(C)(C)[C@H](N)C(=O)NCCCc1csc(N)n1.Cl.Cl.
What is the InChIKey of (2R)-2-amino-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-3-methyl-3-methylsulfanylbutanamide;dihydrochloride?
The InChIKey is VUTVNNCXHKHDQF-KLQYNRQASA-N. The full InChI is InChI=1S/C12H22N4OS2.2ClH/c1-12(2,18-3)9(13)10(17)15-6-4-5-8-7-19-11(14)16-8;;/h7,9H,4-6,13H2,1-3H3,(H2,14,16)(H,15,17);2*1H/t9-;;/m1../s1.
What are the key properties of (2R)-2-amino-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-3-methyl-3-methylsulfanylbutanamide;dihydrochloride?
(2R)-2-amino-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-3-methyl-3-methylsulfanylbutanamide;dihydrochloride has a molecular weight of 375.39 g/mol, XLogP of 2.09, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-3-methyl-3-methylsulfanylbutanamide;dihydrochloride is sourced from PubChem (CID 163340668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).