(E)-2-[[[5-fluoro-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]-hydroxymethyl]amino]but-2-enoic acid

C16H22FN3O5 — CID 163965296

IUPAC(E)-2-[[[5-fluoro-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]-hydroxymethyl]amino]but-2-enoic acid
SMILESC/C=C(/NC(O)c1ccc(F)c(CNC(=O)OC(C)(C)C)n1)C(=O)O
InChIInChI=1S/C16H22FN3O5/c1-5-10(14(22)23)20-13(21)11-7-6-9(17)12(19-11)8-18-15(24)25-16(2,3)4/h5-7,13,20-21H,8H2,1-4H3,(H,18,24)(H,22,23)/b10-5+
InChIKeySLEBCMCTTFBMDT-BJMVGYQFSA-N
MW355.37 g/mol
LogP1.81
Rot. Bonds6

About (E)-2-[[[5-fluoro-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]-hydroxymethyl]amino]but-2-enoic acid

(E)-2-[[[5-fluoro-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]-hydroxymethyl]amino]but-2-enoic acid (PubChem CID 163965296) has the molecular formula C16H22FN3O5 and a molecular weight of 355.37 g/mol. Its IUPAC name is (E)-2-[[[5-fluoro-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]-hydroxymethyl]amino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-2-[[[5-fluoro-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]-hydroxymethyl]amino]but-2-enoic acid
PubChem CID163965296
Molecular FormulaC16H22FN3O5
Molecular Weight355.37 g/mol
Exact Mass355.15
IUPAC Name(E)-2-[[[5-fluoro-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]-hydroxymethyl]amino]but-2-enoic acid
SMILESC/C=C(/NC(O)c1ccc(F)c(CNC(=O)OC(C)(C)C)n1)C(=O)O
InChIInChI=1S/C16H22FN3O5/c1-5-10(14(22)23)20-13(21)11-7-6-9(17)12(19-11)8-18-15(24)25-16(2,3)4/h5-7,13,20-21H,8H2,1-4H3,(H,18,24)(H,22,23)/b10-5+
InChIKeySLEBCMCTTFBMDT-BJMVGYQFSA-N
XLogP1.81
TPSA120.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 51.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-2-[[[5-fluoro-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]-hydroxymethyl]amino]but-2-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

(E)-2-[1-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-methylsulfanyl-2-pyridinyl]ethenylamino]but-2-enoic acid
CID 144797991
2,6-difluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
CID 83410744
tert-butyl N-[1-(6-acetyl-3-fluoro-2-pyridinyl)propyl]carbamate
CID 145244558
tert-butyl N-[[4-(dihydroxymethyl)-1,3-thiazol-2-yl]methyl]carbamate
CID 146639722
tert-butyl N-[(3-chloroquinoxalin-2-yl)methyl]carbamate
CID 117274297
tert-butyl N-[[2-(4-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]carbamate
CID 169336984
tert-butyl N-[(4-fluoro-1H-benzimidazol-2-yl)methyl]carbamate
CID 118996720
tert-butyl N-[[5-(dimethoxymethyl)-2-fluorophenyl]methyl]carbamate
CID 20777475
tert-butyl N-[3-(3-bromo-4-fluoroanilino)propyl]carbamate
CID 104776214
tert-butyl N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamate
CID 155895576
hydroxymethyl 6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-methylsulfanylpyridine-2-carboxylate
CID 144797989
tert-butyl N-[[4-(2-fluorophenyl)-5-phenylsulfanyl-1,3-thiazol-2-yl]methyl]carbamate
CID 86631598

Frequently Asked Questions

What is the IUPAC name of (E)-2-[[[5-fluoro-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]-hydroxymethyl]amino]but-2-enoic acid?
The IUPAC name of (E)-2-[[[5-fluoro-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]-hydroxymethyl]amino]but-2-enoic acid (CID 163965296) is (E)-2-[[[5-fluoro-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]-hydroxymethyl]amino]but-2-enoic acid.
What is the SMILES notation for (E)-2-[[[5-fluoro-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]-hydroxymethyl]amino]but-2-enoic acid?
The canonical SMILES for (E)-2-[[[5-fluoro-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]-hydroxymethyl]amino]but-2-enoic acid is C/C=C(/NC(O)c1ccc(F)c(CNC(=O)OC(C)(C)C)n1)C(=O)O.
What is the InChIKey of (E)-2-[[[5-fluoro-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]-hydroxymethyl]amino]but-2-enoic acid?
The InChIKey is SLEBCMCTTFBMDT-BJMVGYQFSA-N. The full InChI is InChI=1S/C16H22FN3O5/c1-5-10(14(22)23)20-13(21)11-7-6-9(17)12(19-11)8-18-15(24)25-16(2,3)4/h5-7,13,20-21H,8H2,1-4H3,(H,18,24)(H,22,23)/b10-5+.
What are the key properties of (E)-2-[[[5-fluoro-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]-hydroxymethyl]amino]but-2-enoic acid?
(E)-2-[[[5-fluoro-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]-hydroxymethyl]amino]but-2-enoic acid has a molecular weight of 355.37 g/mol, XLogP of 1.81, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[[[5-fluoro-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]-hydroxymethyl]amino]but-2-enoic acid is sourced from PubChem (CID 163965296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).