(2S)-3-methyl-2-[[(Z)-2-[[4-methylsulfanyl-6-[(1-sulfanylethylamino)methyl]pyridine-2-carbonyl]amino]but-2-enoyl]amino]butanoic acid

C19H28N4O4S2 — CID 138486025

IUPAC(2S)-3-methyl-2-[[(Z)-2-[[4-methylsulfanyl-6-[(1-sulfanylethylamino)methyl]pyridine-2-carbonyl]amino]but-2-enoyl]amino]butanoic acid
SMILESC/C=C(\NC(=O)c1cc(SC)cc(CNC(C)S)n1)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C19H28N4O4S2/c1-6-14(17(24)23-16(10(2)3)19(26)27)22-18(25)15-8-13(29-5)7-12(21-15)9-20-11(4)28/h6-8,10-11,16,20,28H,9H2,1-5H3,(H,22,25)(H,23,24)(H,26,27)/b14-6-/t11?,16-/m0/s1
InChIKeyAEQFMKOTHLHLDB-QQBDCAJFSA-N
MW440.59 g/mol
LogP2.03
Rot. Bonds10

About (2S)-3-methyl-2-[[(Z)-2-[[4-methylsulfanyl-6-[(1-sulfanylethylamino)methyl]pyridine-2-carbonyl]amino]but-2-enoyl]amino]butanoic acid

(2S)-3-methyl-2-[[(Z)-2-[[4-methylsulfanyl-6-[(1-sulfanylethylamino)methyl]pyridine-2-carbonyl]amino]but-2-enoyl]amino]butanoic acid (PubChem CID 138486025) has the molecular formula C19H28N4O4S2 and a molecular weight of 440.59 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[(Z)-2-[[4-methylsulfanyl-6-[(1-sulfanylethylamino)methyl]pyridine-2-carbonyl]amino]but-2-enoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[(Z)-2-[[4-methylsulfanyl-6-[(1-sulfanylethylamino)methyl]pyridine-2-carbonyl]amino]but-2-enoyl]amino]butanoic acid
PubChem CID138486025
Molecular FormulaC19H28N4O4S2
Molecular Weight440.59 g/mol
Exact Mass440.16
IUPAC Name(2S)-3-methyl-2-[[(Z)-2-[[4-methylsulfanyl-6-[(1-sulfanylethylamino)methyl]pyridine-2-carbonyl]amino]but-2-enoyl]amino]butanoic acid
SMILESC/C=C(\NC(=O)c1cc(SC)cc(CNC(C)S)n1)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C19H28N4O4S2/c1-6-14(17(24)23-16(10(2)3)19(26)27)22-18(25)15-8-13(29-5)7-12(21-15)9-20-11(4)28/h6-8,10-11,16,20,28H,9H2,1-5H3,(H,22,25)(H,23,24)(H,26,27)/b14-6-/t11?,16-/m0/s1
InChIKeyAEQFMKOTHLHLDB-QQBDCAJFSA-N
XLogP2.03
TPSA120.42 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 52.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[(Z)-2-[[4-methylsulfanyl-6-[(1-sulfanylethylamino)methyl]pyridine-2-carbonyl]amino]but-2-enoyl]amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[(Z)-2-[[4-methylsulfanyl-6-[(1-sulfanylethylamino)methyl]pyridine-2-carbonyl]amino]but-2-enoyl]amino]butanoic acid (CID 138486025) is (2S)-3-methyl-2-[[(Z)-2-[[4-methylsulfanyl-6-[(1-sulfanylethylamino)methyl]pyridine-2-carbonyl]amino]but-2-enoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[(Z)-2-[[4-methylsulfanyl-6-[(1-sulfanylethylamino)methyl]pyridine-2-carbonyl]amino]but-2-enoyl]amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[(Z)-2-[[4-methylsulfanyl-6-[(1-sulfanylethylamino)methyl]pyridine-2-carbonyl]amino]but-2-enoyl]amino]butanoic acid is C/C=C(\NC(=O)c1cc(SC)cc(CNC(C)S)n1)C(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-3-methyl-2-[[(Z)-2-[[4-methylsulfanyl-6-[(1-sulfanylethylamino)methyl]pyridine-2-carbonyl]amino]but-2-enoyl]amino]butanoic acid?
The InChIKey is AEQFMKOTHLHLDB-QQBDCAJFSA-N. The full InChI is InChI=1S/C19H28N4O4S2/c1-6-14(17(24)23-16(10(2)3)19(26)27)22-18(25)15-8-13(29-5)7-12(21-15)9-20-11(4)28/h6-8,10-11,16,20,28H,9H2,1-5H3,(H,22,25)(H,23,24)(H,26,27)/b14-6-/t11?,16-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[(Z)-2-[[4-methylsulfanyl-6-[(1-sulfanylethylamino)methyl]pyridine-2-carbonyl]amino]but-2-enoyl]amino]butanoic acid?
(2S)-3-methyl-2-[[(Z)-2-[[4-methylsulfanyl-6-[(1-sulfanylethylamino)methyl]pyridine-2-carbonyl]amino]but-2-enoyl]amino]butanoic acid has a molecular weight of 440.59 g/mol, XLogP of 2.03, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[(Z)-2-[[4-methylsulfanyl-6-[(1-sulfanylethylamino)methyl]pyridine-2-carbonyl]amino]but-2-enoyl]amino]butanoic acid is sourced from PubChem (CID 138486025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).