methyl 2-[3-[(2-amino-3-methylpentanoyl)-(butanoyloxymethyl)amino]propyl]-1,3-thiazole-4-carboxylate;propane

C22H39N3O5S — CID 145149148

IUPACmethyl 2-[3-[(2-amino-3-methylpentanoyl)-(butanoyloxymethyl)amino]propyl]-1,3-thiazole-4-carboxylate;propane
SMILESCCC.CCCC(=O)OCN(CCCc1nc(C(=O)OC)cs1)C(=O)C(N)C(C)CC
InChIInChI=1S/C19H31N3O5S.C3H8/c1-5-8-16(23)27-12-22(18(24)17(20)13(3)6-2)10-7-9-15-21-14(11-28-15)19(25)26-4;1-3-2/h11,13,17H,5-10,12,20H2,1-4H3;3H2,1-2H3
InChIKeyRNABJZGTTFBGAO-UHFFFAOYSA-N
MW457.64 g/mol
LogP3.78
Rot. Bonds12

About methyl 2-[3-[(2-amino-3-methylpentanoyl)-(butanoyloxymethyl)amino]propyl]-1,3-thiazole-4-carboxylate;propane

methyl 2-[3-[(2-amino-3-methylpentanoyl)-(butanoyloxymethyl)amino]propyl]-1,3-thiazole-4-carboxylate;propane (PubChem CID 145149148) has the molecular formula C22H39N3O5S and a molecular weight of 457.64 g/mol. Its IUPAC name is methyl 2-[3-[(2-amino-3-methylpentanoyl)-(butanoyloxymethyl)amino]propyl]-1,3-thiazole-4-carboxylate;propane.

Molecular Properties

Compound Namemethyl 2-[3-[(2-amino-3-methylpentanoyl)-(butanoyloxymethyl)amino]propyl]-1,3-thiazole-4-carboxylate;propane
PubChem CID145149148
Molecular FormulaC22H39N3O5S
Molecular Weight457.64 g/mol
Exact Mass457.26
IUPAC Namemethyl 2-[3-[(2-amino-3-methylpentanoyl)-(butanoyloxymethyl)amino]propyl]-1,3-thiazole-4-carboxylate;propane
SMILESCCC.CCCC(=O)OCN(CCCc1nc(C(=O)OC)cs1)C(=O)C(N)C(C)CC
InChIInChI=1S/C19H31N3O5S.C3H8/c1-5-8-16(23)27-12-22(18(24)17(20)13(3)6-2)10-7-9-15-21-14(11-28-15)19(25)26-4;1-3-2/h11,13,17H,5-10,12,20H2,1-4H3;3H2,1-2H3
InChIKeyRNABJZGTTFBGAO-UHFFFAOYSA-N
XLogP3.78
TPSA111.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.64
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(2-amino-3-methylpentanoyl)-(butanoyloxymethyl)amino]propyl]-1,3-thiazole-4-carboxylate;propane?
The IUPAC name of methyl 2-[3-[(2-amino-3-methylpentanoyl)-(butanoyloxymethyl)amino]propyl]-1,3-thiazole-4-carboxylate;propane (CID 145149148) is methyl 2-[3-[(2-amino-3-methylpentanoyl)-(butanoyloxymethyl)amino]propyl]-1,3-thiazole-4-carboxylate;propane.
What is the SMILES notation for methyl 2-[3-[(2-amino-3-methylpentanoyl)-(butanoyloxymethyl)amino]propyl]-1,3-thiazole-4-carboxylate;propane?
The canonical SMILES for methyl 2-[3-[(2-amino-3-methylpentanoyl)-(butanoyloxymethyl)amino]propyl]-1,3-thiazole-4-carboxylate;propane is CCC.CCCC(=O)OCN(CCCc1nc(C(=O)OC)cs1)C(=O)C(N)C(C)CC.
What is the InChIKey of methyl 2-[3-[(2-amino-3-methylpentanoyl)-(butanoyloxymethyl)amino]propyl]-1,3-thiazole-4-carboxylate;propane?
The InChIKey is RNABJZGTTFBGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O5S.C3H8/c1-5-8-16(23)27-12-22(18(24)17(20)13(3)6-2)10-7-9-15-21-14(11-28-15)19(25)26-4;1-3-2/h11,13,17H,5-10,12,20H2,1-4H3;3H2,1-2H3.
What are the key properties of methyl 2-[3-[(2-amino-3-methylpentanoyl)-(butanoyloxymethyl)amino]propyl]-1,3-thiazole-4-carboxylate;propane?
methyl 2-[3-[(2-amino-3-methylpentanoyl)-(butanoyloxymethyl)amino]propyl]-1,3-thiazole-4-carboxylate;propane has a molecular weight of 457.64 g/mol, XLogP of 3.78, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(2-amino-3-methylpentanoyl)-(butanoyloxymethyl)amino]propyl]-1,3-thiazole-4-carboxylate;propane is sourced from PubChem (CID 145149148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).