(E)-2-[1-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-methylsulfanyl-2-pyridinyl]ethenylamino]but-2-enoic acid

C18H25N3O4S — CID 144797991

IUPAC(E)-2-[1-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-methylsulfanyl-2-pyridinyl]ethenylamino]but-2-enoic acid
SMILESC=C(N/C(=C/C)C(=O)O)c1ccc(SC)c(CNC(=O)OC(C)(C)C)n1
InChIInChI=1S/C18H25N3O4S/c1-7-12(16(22)23)20-11(2)13-8-9-15(26-6)14(21-13)10-19-17(24)25-18(3,4)5/h7-9,20H,2,10H2,1,3-6H3,(H,19,24)(H,22,23)/b12-7+
InChIKeyIYJTWERTRDGMJA-KPKJPENVSA-N
MW379.48 g/mol
LogP3.38
Rot. Bonds7

About (E)-2-[1-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-methylsulfanyl-2-pyridinyl]ethenylamino]but-2-enoic acid

(E)-2-[1-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-methylsulfanyl-2-pyridinyl]ethenylamino]but-2-enoic acid (PubChem CID 144797991) has the molecular formula C18H25N3O4S and a molecular weight of 379.48 g/mol. Its IUPAC name is (E)-2-[1-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-methylsulfanyl-2-pyridinyl]ethenylamino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-2-[1-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-methylsulfanyl-2-pyridinyl]ethenylamino]but-2-enoic acid
PubChem CID144797991
Molecular FormulaC18H25N3O4S
Molecular Weight379.48 g/mol
Exact Mass379.16
IUPAC Name(E)-2-[1-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-methylsulfanyl-2-pyridinyl]ethenylamino]but-2-enoic acid
SMILESC=C(N/C(=C/C)C(=O)O)c1ccc(SC)c(CNC(=O)OC(C)(C)C)n1
InChIInChI=1S/C18H25N3O4S/c1-7-12(16(22)23)20-11(2)13-8-9-15(26-6)14(21-13)10-19-17(24)25-18(3,4)5/h7-9,20H,2,10H2,1,3-6H3,(H,19,24)(H,22,23)/b12-7+
InChIKeyIYJTWERTRDGMJA-KPKJPENVSA-N
XLogP3.38
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-2-[1-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-methylsulfanyl-2-pyridinyl]ethenylamino]but-2-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

(E)-2-[[[5-fluoro-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]-hydroxymethyl]amino]but-2-enoic acid
CID 163965296
hydroxymethyl 6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-methylsulfanylpyridine-2-carboxylate
CID 144797989
tert-butyl N-[(3-chloroquinoxalin-2-yl)methyl]carbamate
CID 117274297
tert-butyl N-[(6-methyl-2-pyridinyl)methyl]carbamate
CID 63788697
tert-butyl N-[[6-(chloromethyl)-2-pyridinyl]methyl]carbamate
CID 131092103
tert-butyl N-[(2-methylsulfanylpyrimidin-4-yl)methyl]carbamate
CID 91759510
tert-butyl N-[(6-chloro-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]carbamate
CID 146200931
4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-2-carboxylic acid
CID 160827228
tert-butyl N-[(6-methylsulfanyl-3-pyridinyl)methyl]carbamate
CID 102546552
tert-butyl N-[(6-prop-2-enyl-2-pyridinyl)methyl]carbamate
CID 86618645
tert-butyl N-[3-methyl-2-[(4-methylsulfanylanilino)methyl]butyl]carbamate
CID 107440974
(E)-2-[(6-ethyl-4-methylsulfanylpyridine-2-carbonyl)amino]but-2-enoic acid;[(E,4S)-2-oxonon-5-en-4-yl] (2S)-3-methyl-2-[[(Z)-2-[[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-methylsulfanylpyridine-2-carbonyl]amino]but-2-enoyl]amino]butanoate;2-trimethylsilylethyl (E,3S)-3-[(2S)-2-amino-3-methylbutanoyl]oxyoct-4-enoate
CID 158441566

Frequently Asked Questions

What is the IUPAC name of (E)-2-[1-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-methylsulfanyl-2-pyridinyl]ethenylamino]but-2-enoic acid?
The IUPAC name of (E)-2-[1-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-methylsulfanyl-2-pyridinyl]ethenylamino]but-2-enoic acid (CID 144797991) is (E)-2-[1-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-methylsulfanyl-2-pyridinyl]ethenylamino]but-2-enoic acid.
What is the SMILES notation for (E)-2-[1-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-methylsulfanyl-2-pyridinyl]ethenylamino]but-2-enoic acid?
The canonical SMILES for (E)-2-[1-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-methylsulfanyl-2-pyridinyl]ethenylamino]but-2-enoic acid is C=C(N/C(=C/C)C(=O)O)c1ccc(SC)c(CNC(=O)OC(C)(C)C)n1.
What is the InChIKey of (E)-2-[1-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-methylsulfanyl-2-pyridinyl]ethenylamino]but-2-enoic acid?
The InChIKey is IYJTWERTRDGMJA-KPKJPENVSA-N. The full InChI is InChI=1S/C18H25N3O4S/c1-7-12(16(22)23)20-11(2)13-8-9-15(26-6)14(21-13)10-19-17(24)25-18(3,4)5/h7-9,20H,2,10H2,1,3-6H3,(H,19,24)(H,22,23)/b12-7+.
What are the key properties of (E)-2-[1-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-methylsulfanyl-2-pyridinyl]ethenylamino]but-2-enoic acid?
(E)-2-[1-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-methylsulfanyl-2-pyridinyl]ethenylamino]but-2-enoic acid has a molecular weight of 379.48 g/mol, XLogP of 3.38, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[1-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-methylsulfanyl-2-pyridinyl]ethenylamino]but-2-enoic acid is sourced from PubChem (CID 144797991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).