methyl (2R,3R)-3-methyl-2-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]pentanoate

C14H20N2O4S — CID 9288743

IUPACmethyl (2R,3R)-3-methyl-2-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]pentanoate
SMILESCC[C@@H](C)[C@@H](NC(=O)CSc1cccc[n+]1[O-])C(=O)OC
InChIInChI=1S/C14H20N2O4S/c1-4-10(2)13(14(18)20-3)15-11(17)9-21-12-7-5-6-8-16(12)19/h5-8,10,13H,4,9H2,1-3H3,(H,15,17)/t10-,13-/m1/s1
InChIKeyNCROIKRYMBWEFD-ZWNOBZJWSA-N
MW312.39 g/mol
LogP1.12
Rot. Bonds7

About methyl (2R,3R)-3-methyl-2-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]pentanoate

methyl (2R,3R)-3-methyl-2-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]pentanoate (PubChem CID 9288743) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is methyl (2R,3R)-3-methyl-2-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl (2R,3R)-3-methyl-2-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]pentanoate
PubChem CID9288743
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Namemethyl (2R,3R)-3-methyl-2-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]pentanoate
SMILESCC[C@@H](C)[C@@H](NC(=O)CSc1cccc[n+]1[O-])C(=O)OC
InChIInChI=1S/C14H20N2O4S/c1-4-10(2)13(14(18)20-3)15-11(17)9-21-12-7-5-6-8-16(12)19/h5-8,10,13H,4,9H2,1-3H3,(H,15,17)/t10-,13-/m1/s1
InChIKeyNCROIKRYMBWEFD-ZWNOBZJWSA-N
XLogP1.12
TPSA82.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze methyl (2R,3R)-3-methyl-2-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-benzhydryl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 2413905
N-(6-methylheptan-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 47115703
2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-[(1S)-1-phenylbutyl]acetamide
CID 7518837
methyl (2R,3S)-3-methyl-2-[(2-pyridin-2-ylsulfanylacetyl)amino]pentanoate
CID 9347438
methyl 2-[[2-(4-hydroxyphenyl)sulfanylacetyl]amino]-3-methylpentanoate
CID 61031463
methyl (2R,3R)-2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-3-methylpentanoate
CID 9290283
N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 8605332
methyl (2S,3S)-2-[[2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylpentanoate
CID 9340993
methyl (2S,3R)-2-[[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-3-methylpentanoate
CID 8848874
propan-2-yl 4-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]benzoate
CID 7795426
[1-(carbamoylamino)-1-oxopropan-2-yl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate
CID 42974348
methyl (2R,3S)-2-[[2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylpentanoate
CID 8633022

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-3-methyl-2-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]pentanoate?
The IUPAC name of methyl (2R,3R)-3-methyl-2-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]pentanoate (CID 9288743) is methyl (2R,3R)-3-methyl-2-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]pentanoate.
What is the SMILES notation for methyl (2R,3R)-3-methyl-2-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]pentanoate?
The canonical SMILES for methyl (2R,3R)-3-methyl-2-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]pentanoate is CC[C@@H](C)[C@@H](NC(=O)CSc1cccc[n+]1[O-])C(=O)OC.
What is the InChIKey of methyl (2R,3R)-3-methyl-2-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]pentanoate?
The InChIKey is NCROIKRYMBWEFD-ZWNOBZJWSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-4-10(2)13(14(18)20-3)15-11(17)9-21-12-7-5-6-8-16(12)19/h5-8,10,13H,4,9H2,1-3H3,(H,15,17)/t10-,13-/m1/s1.
What are the key properties of methyl (2R,3R)-3-methyl-2-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]pentanoate?
methyl (2R,3R)-3-methyl-2-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]pentanoate has a molecular weight of 312.39 g/mol, XLogP of 1.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-3-methyl-2-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]pentanoate is sourced from PubChem (CID 9288743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).