methyl (2S,3S)-2-[[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylpentanoate

C16H26N4O3S — CID 8631634

IUPACmethyl (2S,3S)-2-[[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(=O)CSc1nnc(C2CC2)n1CC)C(=O)OC
InChIInChI=1S/C16H26N4O3S/c1-5-10(3)13(15(22)23-4)17-12(21)9-24-16-19-18-14(11-7-8-11)20(16)6-2/h10-11,13H,5-9H2,1-4H3,(H,17,21)/t10-,13-/m0/s1
InChIKeyLQJLEIUSVSYSGI-GWCFXTLKSA-N
MW354.48 g/mol
LogP1.97
Rot. Bonds9

About methyl (2S,3S)-2-[[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylpentanoate

methyl (2S,3S)-2-[[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylpentanoate (PubChem CID 8631634) has the molecular formula C16H26N4O3S and a molecular weight of 354.48 g/mol. Its IUPAC name is methyl (2S,3S)-2-[[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-[[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylpentanoate
PubChem CID8631634
Molecular FormulaC16H26N4O3S
Molecular Weight354.48 g/mol
Exact Mass354.17
IUPAC Namemethyl (2S,3S)-2-[[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(=O)CSc1nnc(C2CC2)n1CC)C(=O)OC
InChIInChI=1S/C16H26N4O3S/c1-5-10(3)13(15(22)23-4)17-12(21)9-24-16-19-18-14(11-7-8-11)20(16)6-2/h10-11,13H,5-9H2,1-4H3,(H,17,21)/t10-,13-/m0/s1
InChIKeyLQJLEIUSVSYSGI-GWCFXTLKSA-N
XLogP1.97
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (2S,3S)-2-[[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylpentanoate with MolForge

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Related Compounds

methyl (2R,3R)-2-[[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylpentanoate
CID 8411356
Methyl 3-methyl-2-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]pentanoate
CID 18202139
Ethyl 2-[[2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate
CID 3212536
Ethyl 2-[[2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate
CID 3214894
Ethyl 2-[[2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate
CID 5158001
methyl (2S)-4-methyl-2-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]amino]pentanoate
CID 8379396
methyl (2R)-4-methyl-2-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]amino]pentanoate
CID 8379400
methyl (2S,3R)-3-methyl-2-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]amino]pentanoate
CID 8379416
methyl (2S,3S)-3-methyl-2-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]amino]pentanoate
CID 8379419
methyl (2R,3R)-3-methyl-2-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]amino]pentanoate
CID 8379422
methyl (2R,3S)-3-methyl-2-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]amino]pentanoate
CID 8379425
methyl (2S,3R)-2-[[2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylpentanoate
CID 8380013

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-[[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylpentanoate?
The IUPAC name of methyl (2S,3S)-2-[[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylpentanoate (CID 8631634) is methyl (2S,3S)-2-[[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylpentanoate.
What is the SMILES notation for methyl (2S,3S)-2-[[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylpentanoate?
The canonical SMILES for methyl (2S,3S)-2-[[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylpentanoate is CC[C@H](C)[C@H](NC(=O)CSc1nnc(C2CC2)n1CC)C(=O)OC.
What is the InChIKey of methyl (2S,3S)-2-[[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylpentanoate?
The InChIKey is LQJLEIUSVSYSGI-GWCFXTLKSA-N. The full InChI is InChI=1S/C16H26N4O3S/c1-5-10(3)13(15(22)23-4)17-12(21)9-24-16-19-18-14(11-7-8-11)20(16)6-2/h10-11,13H,5-9H2,1-4H3,(H,17,21)/t10-,13-/m0/s1.
What are the key properties of methyl (2S,3S)-2-[[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylpentanoate?
methyl (2S,3S)-2-[[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylpentanoate has a molecular weight of 354.48 g/mol, XLogP of 1.97, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-[[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylpentanoate is sourced from PubChem (CID 8631634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).