methyl 2-[(2R,4R)-4-[[(2S,3S)-2-azido-3-methylpentanoyl]-methylamino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxylate

C19H31N5O3S — CID 58119985

IUPACmethyl 2-[(2R,4R)-4-[[(2S,3S)-2-azido-3-methylpentanoyl]-methylamino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxylate
SMILESCC[C@H](C)[C@H](N=[N+]=[N-])C(=O)N(C)[C@H](C[C@@H](C)c1nc(C(=O)OC)cs1)C(C)C
InChIInChI=1S/C19H31N5O3S/c1-8-12(4)16(22-23-20)18(25)24(6)15(11(2)3)9-13(5)17-21-14(10-28-17)19(26)27-7/h10-13,15-16H,8-9H2,1-7H3/t12-,13+,15+,16-/m0/s1
InChIKeyPRJZIJZMGPGQPN-XNISGKROSA-N
MW409.56 g/mol
LogP4.63
Rot. Bonds10

About methyl 2-[(2R,4R)-4-[[(2S,3S)-2-azido-3-methylpentanoyl]-methylamino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxylate

methyl 2-[(2R,4R)-4-[[(2S,3S)-2-azido-3-methylpentanoyl]-methylamino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxylate (PubChem CID 58119985) has the molecular formula C19H31N5O3S and a molecular weight of 409.56 g/mol. Its IUPAC name is methyl 2-[(2R,4R)-4-[[(2S,3S)-2-azido-3-methylpentanoyl]-methylamino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2R,4R)-4-[[(2S,3S)-2-azido-3-methylpentanoyl]-methylamino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxylate
PubChem CID58119985
Molecular FormulaC19H31N5O3S
Molecular Weight409.56 g/mol
Exact Mass409.21
IUPAC Namemethyl 2-[(2R,4R)-4-[[(2S,3S)-2-azido-3-methylpentanoyl]-methylamino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxylate
SMILESCC[C@H](C)[C@H](N=[N+]=[N-])C(=O)N(C)[C@H](C[C@@H](C)c1nc(C(=O)OC)cs1)C(C)C
InChIInChI=1S/C19H31N5O3S/c1-8-12(4)16(22-23-20)18(25)24(6)15(11(2)3)9-13(5)17-21-14(10-28-17)19(26)27-7/h10-13,15-16H,8-9H2,1-7H3/t12-,13+,15+,16-/m0/s1
InChIKeyPRJZIJZMGPGQPN-XNISGKROSA-N
XLogP4.63
TPSA108.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,4R)-4-[[(2S,3S)-2-azido-3-methylpentanoyl]-methylamino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[(2R,4R)-4-[[(2S,3S)-2-azido-3-methylpentanoyl]-methylamino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxylate (CID 58119985) is methyl 2-[(2R,4R)-4-[[(2S,3S)-2-azido-3-methylpentanoyl]-methylamino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[(2R,4R)-4-[[(2S,3S)-2-azido-3-methylpentanoyl]-methylamino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[(2R,4R)-4-[[(2S,3S)-2-azido-3-methylpentanoyl]-methylamino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxylate is CC[C@H](C)[C@H](N=[N+]=[N-])C(=O)N(C)[C@H](C[C@@H](C)c1nc(C(=O)OC)cs1)C(C)C.
What is the InChIKey of methyl 2-[(2R,4R)-4-[[(2S,3S)-2-azido-3-methylpentanoyl]-methylamino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is PRJZIJZMGPGQPN-XNISGKROSA-N. The full InChI is InChI=1S/C19H31N5O3S/c1-8-12(4)16(22-23-20)18(25)24(6)15(11(2)3)9-13(5)17-21-14(10-28-17)19(26)27-7/h10-13,15-16H,8-9H2,1-7H3/t12-,13+,15+,16-/m0/s1.
What are the key properties of methyl 2-[(2R,4R)-4-[[(2S,3S)-2-azido-3-methylpentanoyl]-methylamino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxylate?
methyl 2-[(2R,4R)-4-[[(2S,3S)-2-azido-3-methylpentanoyl]-methylamino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 409.56 g/mol, XLogP of 4.63, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,4R)-4-[[(2S,3S)-2-azido-3-methylpentanoyl]-methylamino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 58119985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).