methyl (2R)-2-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylpentanoate

C11H19N5O3S — CID 40589803

IUPACmethyl (2R)-2-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@@H](CC(C)C)NC(=O)CSc1nncn1N
InChIInChI=1S/C11H19N5O3S/c1-7(2)4-8(10(18)19-3)14-9(17)5-20-11-15-13-6-16(11)12/h6-8H,4-5,12H2,1-3H3,(H,14,17)/t8-/m1/s1
InChIKeyKURRKYXUYXKDDJ-MRVPVSSYSA-N
MW301.37 g/mol
LogP-0.21
Rot. Bonds7

About methyl (2R)-2-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylpentanoate

methyl (2R)-2-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylpentanoate (PubChem CID 40589803) has the molecular formula C11H19N5O3S and a molecular weight of 301.37 g/mol. Its IUPAC name is methyl (2R)-2-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylpentanoate
PubChem CID40589803
Molecular FormulaC11H19N5O3S
Molecular Weight301.37 g/mol
Exact Mass301.12
IUPAC Namemethyl (2R)-2-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@@H](CC(C)C)NC(=O)CSc1nncn1N
InChIInChI=1S/C11H19N5O3S/c1-7(2)4-8(10(18)19-3)14-9(17)5-20-11-15-13-6-16(11)12/h6-8H,4-5,12H2,1-3H3,(H,14,17)/t8-/m1/s1
InChIKeyKURRKYXUYXKDDJ-MRVPVSSYSA-N
XLogP-0.21
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

methyl 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylpentanoate
CID 5023200
Methyl 2-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylpentanoate
CID 4264509
2-[[2-[[4-(2-Methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoic acid
CID 4968516
methyl (2S,3S)-3-methyl-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoate
CID 8207937
methyl (2S,3S)-3-methyl-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]pentanoate
CID 8594396
methyl (2R,3R)-3-methyl-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]pentanoate
CID 8594403
(2S)-2-[[2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoate
CID 9114467
methyl (2S,3R)-3-methyl-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]pentanoate
CID 9290112
Methyl 3-methyl-2-[[2-(1-propan-2-yltetrazol-5-yl)sulfanylacetyl]amino]pentanoate
CID 18099152
Methyl 2-[[2-(1-ethyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylpentanoate
CID 18099258
Methyl 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylpentanoate
CID 18140144
Methyl 3-methyl-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]pentanoate
CID 18201246

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2R)-2-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylpentanoate (CID 40589803) is methyl (2R)-2-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2R)-2-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2R)-2-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylpentanoate is COC(=O)[C@@H](CC(C)C)NC(=O)CSc1nncn1N.
What is the InChIKey of methyl (2R)-2-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylpentanoate?
The InChIKey is KURRKYXUYXKDDJ-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H19N5O3S/c1-7(2)4-8(10(18)19-3)14-9(17)5-20-11-15-13-6-16(11)12/h6-8H,4-5,12H2,1-3H3,(H,14,17)/t8-/m1/s1.
What are the key properties of methyl (2R)-2-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylpentanoate?
methyl (2R)-2-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylpentanoate has a molecular weight of 301.37 g/mol, XLogP of -0.21, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylpentanoate is sourced from PubChem (CID 40589803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).